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[ CAS No. 7113-10-2 ] {[proInfo.proName]}

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Chemical Structure| 7113-10-2
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Product Details of [ 7113-10-2 ]

CAS No. :7113-10-2 MDL No. :MFCD00141954
Formula : C10H7NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :IBUSLNJQKLZPNR-UHFFFAOYSA-N
M.W : 205.23 Pubchem ID :138928
Synonyms :

Calculated chemistry of [ 7113-10-2 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.51
TPSA : 78.43 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 2.79
Log Po/w (WLOGP) : 2.51
Log Po/w (MLOGP) : 1.34
Log Po/w (SILICOS-IT) : 3.03
Consensus Log Po/w : 2.28

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.32
Solubility : 0.0983 mg/ml ; 0.000479 mol/l
Class : Soluble
Log S (Ali) : -4.09
Solubility : 0.0166 mg/ml ; 0.0000806 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.19
Solubility : 0.132 mg/ml ; 0.000644 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.47

Safety of [ 7113-10-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 7113-10-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 7113-10-2 ]

[ 7113-10-2 ] Synthesis Path-Downstream   1~85

  • 2
  • [ 7113-10-2 ]
  • [ 36094-04-9 ]
YieldReaction ConditionsOperation in experiment
With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; at 0 - 20℃; for 1.5h; (Table 8) To a solution of 250 mg of <strong>[7113-10-2]2-phenylthiazole-4-carboxylic acid</strong> in 15 ml of dichloromethane was added a catalytic amount of N,N-dimethylformaide, and then 175 mul of oxalyl chloride was dropped thereinto with ice cooling.. The mixture was stirred for one hour with ice cooling and for 30 minutes at room temperature, and the solvent was evaporated therefrom.. The residue was dissolved in 10 ml of acetonitrile, and the solution was dropped, with ice cooling, into a solution of 250 mg of methyl (Z)-(4,4-difluoro-2,3,4,5-tetrahydro-1H-1-benzoazepin-5-ylidene)acetate and 170 mul of triethylamine in 15 ml of acetonitrile.. The reaction solution was stirred for two hours at room temperature and for three hours at 50 C., and 100 ml of a saturated aqueous solution of sodium bicarbonate was added.. This was extracted with ethyl acetate, followed by washing with a saturated aqueous solution of NaCl. After drying over magnesium sulfate, the solvent was evaporated therefrom.. The oily residue (500 mg) was dissolved in 10 ml of methanol, 3 ml of a 1N aqueous solution of sodium hydroxide was added, and the mixture was stirred at room temperature for 18 hours.. After subjecting the reaction solution to evaporation, water was added to the residue, and the mixture was washed with ethyl acetate.. The aqueous solution was acidified with 10 ml of 1N hydrochloric acid, extracted with ethyl acetate and washed with a saturated aqueous solution of NaCl. After drying over magnesium sulfate, the solvent was evaporated therefrom.. The residue (400 mg) was dissolved in 10 ml of tetrahydrofuran, then 210 mg of 1-hydroxybenzotriazole, 280 mg of 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide monohydrochloride and 210 mul of 4-(2-aminoethyl)morpholine were added thereto, and the mixture was stirred at room temperature for 18 hours.. To the reaction solution was added 50 ml of a saturated aqueous solution of sodium bicarbonate, and the mixture was extracted with ethyl acetate.. The organic layer was washed with a saturated aqueous solution of NaCl and dried over magnesium sulfate, and the solvent was evaporated therefrom.. The residue was purified by silica gel column chromatography (eluding with ethyl acetate-methanol) and crystallized from ethanol to give 90 mg of (Z)-[4,4-difluoro-1-(2-phenylthiazole-4-carbonyl]-2,3,4,5-tetrahydro-1H-1-benzoazepin-5-ylidene]-N-(2-morpholinoethyl)acetamide as a colorless powder.
With thionyl chloride; In benzene; at 20℃; for 1h;Heating / reflux; To <strong>[7113-10-2]2-phenylthiazole-4-carboxylic acid</strong> (70 mg) in 5 ML benzene was added thionyl chloride(0.075 ML) at room temperature.. The mixture was heated under reflux for an hour The mixture was cooled and evaporated under reduced pressure.. To the mixture added was dichloromethane (10 ml) followed by 3-(imidazol-1-yl)aniline (54 mg) and triethylamine (0.1 ml).. The mixture was stirred at room temperature for an hour.. The mixture was washed with a saturated aqueous sodium bicarbonate solution, dried with sodium sulfate and evaporated.. The residue was recrystallized from diisopropyl ether/ethyl acetate to give N-(3-(imidazol-1-yl)phenyl)-2-phenylthiazole-4-carboxamide. mp: 131-134 C. IR (nujol, nu): 1665 cm-1 NMR (DMSO-d6, delta): 7.14 (1H, s), 7.42 (1H, d, J=9 Hz), 7.45-7.60 (4H, m), 7.72 (1H, s), 7.94 (1H, d, J=8 Hz), 8.10-8.25 (4H, m), 8.54 (1H, s), 10.41 (1H,s) Mass m/z: 347 (M+1).
With oxalyl dichloride;N,N-dimethyl-formamide; In dichloromethane; at 0 - 20℃; Example 43 To a solution of 821 mg of <strong>[7113-10-2]2-phenyl-1,3-thiazole-4-carboxylic acid</strong> in 30 ml of methylenechloride were added dropwise 520 mul of oxalyl chloride and 15 mul of DMF at 0C, followed by stirring at room temperature for 3 hours. From this reaction liquid, 300 mul portion was collected, a solution of 8.3 mg of 2-(methylsulfonyl) aniline hydrochloride and 11 mul of triethylamine in 200 mul of methylenechloride was added thereto at room temperature, followed by stirring overnight. To the reaction liquid were added 100 mg of PS-Isocyanate (Argonaut Technologies, Inc.), 75 mg of PS-Trisamine (Argonaut Technologies, Inc.), and 1 ml of DMF, followed by stirring at room temperature overnight, and the insoluble materials were filtered. The filtrate was concentrated under reduced pressure and the obtained residue was purified by preparative high performance liquid chromatography (methanol-aqueous 0.1% formic acid solution) to prepare 8.4 mg of N-[2-(methylsulfonyl)phenyl]-2-phenyl-1,3-thiazole-4-carboxamide.
With oxalyl dichloride; In dichloromethane; N,N-dimethyl-formamide; at 22℃; for 4h; A mixture of <strong>[7113-10-2]2-phenylthiazole-4-carboxylic acid</strong> (1.00 g, 4.87 mmol) in dichloromethane (20 mL) was treated with oxalyl chloride (1.237 g, 9.75 mmol) and drop of Nu,Nu-dimethylformamide and the resulting mixture was stirred at 22 C for 4 h. The solvent was evaporated under reduced pressure and the residual solid was co- evaporated with toluene (10 mL).

  • 3
  • [ 59937-01-8 ]
  • [ 7113-10-2 ]
YieldReaction ConditionsOperation in experiment
98% With water; sodium hydroxide; In methanol; at 20℃; for 1.03h; A solution of ethyl 2-phenylthiazole-4-carboxylate (Example 4B, 3.046 g, 13.06 mmol) in methanol (20 mL) was treated with a solution of NaOH (1.044 g, 26.1 mmol) in water (10 mL) added dropwise over 2 min and the resulting solution was stirred at room temperature for 1 h. The methanol was then evaporated under reduced pressure and the residual paste was diluted with a mixture of water (30 mL) and ethyl acetate (200 mL). The pH was adjusted to ~3 with concentrated hydrochloric acid, the organic phase was separated and the aqueous phase was re-extracted with ethyl acetate (2 x 150 mL). The combined organic extract was washed with brine (3 x 35 mL) and dried over anhydrous magnesium sulfate. After concentration of the solvent under reduced pressure, the solid residue obtained was dried in vacuo for 18 h to yield 2.629 g (98%) of the title compound as a white crystalline solid. LC (Method A): 1.842 min. HRMS(ESI) Anal.Calcd for C10H8NO2S [M+H]+ m/z 206.027; found 206.0266. 1H NMR (CDCL3, 400 MHz) delta ppm: 8.30 (s, 1H), 7.94 - 8.05 (m, 2H), 7.4 - 7.55 (m, 3H).
94.9% With sodium hydroxide; In methanol; at 20℃; for 4h; General procedure: Sodium hydroxide (2N) was added to a solution of intermediate 2a-i (1 equiv.) in methanol at ambient temperature. The reaction mixture was stirred for 4h and the methanol was removed by rotary evaporation. The resultant mixture was adjusted to pH=5-6 with 1N HCl solution. The precipitated white solid was collected by filtration and dried to give the carboxylic acid intermediate (1a-i).
80% With lithium hydroxide monohydrate; In tetrahydrofuran; methanol; water; at 20℃; for 4h; General procedure: To a solution of the obtained ethyl ester intermediate (1 equiv) in 2:3:1 THF/MeOH/H2O (18 ml) was added LiOH·H2O (1.5 equiv). After stirring at room temperature for 4 h, the volatiles were removed under reduced pressure. The residue was acidified with 1N hydrochloric acid solution, and then filtered and the filter cake was washed with 5 mL of water, dried in vacuum to afford a white powder. Recrystallization from 75% EtOH gave the desired compounds 1-8.
  • 6
  • [ 186581-53-3 ]
  • [ 7113-10-2 ]
  • [ 54001-30-8 ]
  • 7
  • [ 186581-53-3 ]
  • [ 7113-10-2 ]
  • [ 7113-02-2 ]
  • 9
  • [ 7113-10-2 ]
  • [ 21160-52-1 ]
YieldReaction ConditionsOperation in experiment
14.1. 5-Bromo-<strong>[7113-10-2]2-phenyl-thiazole-4-carboxylic acid</strong>To a solution of 2-phenyl-l,3-thiazole-4-carboxylic acid (3.2 g) in abs. THF (190 mL) was added at -78C over 10 min n-BuLi (25 mL, 1.6M in hexanes). After addition, Br2 (1.3 mL) in cyclohexane (7.4 mL) was added over 10 min. The reaction mixture was allowed to warm up to RT and was stirred at this temperature for 3 h. The reaction mixture was then cooled to 00C, carefully quenched with HCl (IM, 32 mL) and extracted with EtOAc (2x). The combined org. phases were washed with aq. sodium thiosulfate (20%), dried over MgStheta4 and evaporated to dryness to give 4.5 g of the desired product. The crude was used without further purification. LC-MS: tR = 0.92 min; [M+H]+: 284.09.
  • 11
  • [ 10045-52-0 ]
  • [ 7113-10-2 ]
  • 12
  • [ 7113-10-2 ]
  • [ 118383-51-0 ]
  • [ 1026352-69-1 ]
YieldReaction ConditionsOperation in experiment
13.6 g (76.9%) EXAMPLE XIX 4-Carboxy2-phenylthiazole STR15 20.1 g (86.2 mmol) of the compound from Example XVII are dissolved in 400 ml of ethanol. A solution of 17.2 g (430.8 mmol) of sodium hydroxide lozenges in 80 ml of water is added. The mixture is boiled under reflux for 6 hours. Water is added and the pH is brought to 6 with half-concentrated hydrochloric acid, while cooling with ice. The mixture is concentrated on a rotary evaporator and the residue is extracted with ethyl acetate and water. The organic phase is dried over sodium sulphate and concentrated on a rotary evaporator. Yield: 13.6 g (76.9%); Melting point=170-172 C.; Rf =0.11 (CH2 Cl2:methanol, 20:1); Mass (calculated) for C10 H7 NO2 S=205.24; mass spectrum (EI, relative intensity) 205 (100%); 1 H NMR (250 MHz, DMSO-D6) delta13.2 (bs, 1H), 8.52 (s, 1H), 8.01-7.96 (m, 2H), 7.60-7.45 (m, 3H).
  • 15
  • acidic potassium-salt of/the/ 2-phenyl-thiazole-4,5-dicarboxylic acid [ No CAS ]
  • [ 7113-10-2 ]
  • 16
  • [ 7113-10-2 ]
  • [ 596130-74-4 ]
  • 2-{(1S,2R)-2-Hydroxy-1-[(2-phenyl-thiazole-4-carbonyl)-amino]-propyl}-thiazole-4-carboxylic acid ethyl ester [ No CAS ]
  • 17
  • [ 7113-10-2 ]
  • [ 596130-71-1 ]
  • 2-((S)-1-{(2S,3R)-3-Hydroxy-2-[(2-phenyl-thiazole-4-carbonyl)-amino]-butyrylamino}-2-methyl-propyl)-thiazole-4-carboxylic acid ethyl ester [ No CAS ]
  • 18
  • [ 7113-10-2 ]
  • [ 596130-70-0 ]
  • 2-((S)-1-{(2S,3R)-3-Hydroxy-2-[(2-phenyl-thiazole-4-carbonyl)-amino]-butyrylamino}-propyl)-thiazole-4-carboxylic acid ethyl ester [ No CAS ]
  • 19
  • [ 7113-10-2 ]
  • 2-[(Z)-1-((2S,3R)-2-Amino-3-hydroxy-butyrylamino)-propenyl]-thiazole-4-carboxylic acid ethyl ester [ No CAS ]
  • 2-((Z)-1-{(2S,3R)-3-Hydroxy-2-[(2-phenyl-thiazole-4-carbonyl)-amino]-butyrylamino}-propenyl)-thiazole-4-carboxylic acid ethyl ester [ No CAS ]
  • 20
  • [ 7113-10-2 ]
  • 2-[(1S,2R)-1-((2S,3R)-2-Amino-3-hydroxy-butyrylamino)-2-hydroxy-propyl]-thiazole-4-carboxylic acid ethyl ester [ No CAS ]
  • 2-((1S,2R)-2-Hydroxy-1-{(2S,3R)-3-hydroxy-2-[(2-phenyl-thiazole-4-carbonyl)-amino]-butyrylamino}-propyl)-thiazole-4-carboxylic acid ethyl ester [ No CAS ]
  • 21
  • [ 7113-10-2 ]
  • [ 124-30-1 ]
  • N-octadecyl-2-phenylthiazole-4-carboxamide [ No CAS ]
  • 22
  • [ 7113-02-2 ]
  • [ 7113-10-2 ]
YieldReaction ConditionsOperation in experiment
80% With sodium hydroxide; In methanol; at 0℃; for 2h; General procedure: These compounds 4a-f were prepared using the general methoddescribed by Gududuru et al. [35]. Sodium hydroxide solution (1 M,2.5 mL) was added to a solution of (12a-f), 40-175 mg, in methanol(2.5 mL) at 0 C. The solution was stirred for 2 h, and then themethanol was evaporated in vacuo. The solutionwas acidified withconc HCl and extracted with EtOAc (3 50 mL). The combinedorganic layers were washed with water (50 mL) and brine (50 mL),then dried over Na2SO4, filtered and evaporated in vacuo to affordthe corresponding carboxylic acid derivatives 4a-f.
With sodium hydroxide; In methanol; at 0℃; for 2h; Example 3-Synthesis of Thiazole Carboxylic Acid Amides[0101] The synthesis of thiazole derivative (compound 34) was accomplished starting from cysteine as shown in scheme 3.[0102] To a solution of DL-cysteine (3g, 24.76 mmol) in MeOH (50 mL) at 0 C, SOCl2 (2.76 mL, 37.14 mmol) was slowly added and warmed to room temperature then refluxed for 3 h. The reaction mixture was concentrated in vacuo to yield a residue. This residue was taken in to aqueous EtOH (1: 1,30 mL), NaHCO3 (2.28 g, 27.23 mmol) was added, after 10 min benzaldehyde (2.5 mL, 24.76 mmol) was added and stirring continued for 3 h. CHC13 (200 mL) was added to the reaction mixture and washed with water, brine, dried (Na2S04) and solvent was removed in vacuo. The crude product was purified by column chromatography to afford 2- phenylthiazolidine-4-carboxylic acid methyl ester (compound 31): yield 4.7 g, 85%;lH NMR (CDCl3) 6 7.51-7. 62 (m, 2H), 7.32-7. 42 (m, 3H), 5.84 (s, 0.4H), 5.58 (s, 0.6H), 4.24 (t, J= 6.3 Hz, 0.4H), 4.01 (t, J= 7.5 Hz, 0.6H), 3.83 (s, 3H), 3.39-3. 55 (m, 1H), 3.10-3. 26 (m, 1H) ; MS (ESI)m/z 224 (M+1).[0103] Beginning with compound 31,2-phenylthiazole-4-carboxylic acid methyl ester (compound 32) was synthesized following a reported procedure (Kue et al. , "Essential Role for G Proteins in Prostate Cancer Cell Growth and Signaling," Urol. 164: 2162-2167 (2000), which is hereby incorporated by reference in itsentirety). Yield 0.33 g, 68% ; 1H NMR (CDCl3) # 8.20 (s, 1H), 8.0-8. 04 (m, 2H), 7.45-7. 50 (m, 3H), 4.0 (s, 3H); MS (ESI) m/z 220 (M+1).[0104] To a solution of compound 32 (0.5 g, 2.28 mmol) in MeOH (10 mL) at 0 C, IN NaOH (5 mL) was added and stirred for 2 h. To the reaction mixture EtOAc (30 mL) was added and acidified with IN HC1. Extracted with EtOAc (3X50 mL), combined extracts were washed with water, brine, dried (Na2SO4) and solvent was removed under vacuo to give crude acid (compound 33), which was converted to 2- phenylthiazole-4-carboxylic acid octadecylamide (compound 34) following the general procedure described in Example 1 above. Yield 0.30 g, 68%;1H NMR (CDCl3) 88. 10 (s, 1H), 7.96-7. 93 (m, 2H), 7.46-7. 50 (m, 3H), 3.49 (dd,J= 13. 5,6. 9 Hz, 2H), 1.69 (m,2H), 1.27(m, 30H), 0.89 (t, J= 6.3 Hz, 3H); MS(ESI) m/z calcd forC28H45N20S 457.73(M+1), obsd 457.60.
Add compound 3 (1 mmol) to a round bottom flask at room temperature, add 12 ml of a mixture of MeOH/THF/2.0 N NaOH (2:2:2) to dissolve it, and determine the reaction by TLC (developing agent V petroleum ether / After the end of V ethyl acetate = 2:1), 10 ml of water was added to the reaction system, pH was adjusted to 2 to 3 with 2N HCl, and extracted with EA (3×20 ml), dried over anhydrous sodium sulfate and dried. Get carboxylic acid 4. Compound 4 was used directly in the next reaction without further purification.
  • 23
  • [ 7113-10-2 ]
  • [ 140645-24-5 ]
  • 3-[(2-phenyl-thiazole-4-carbonyl)-amino]-methyl}-piperidine-1-carboxylic acid <i>tert</i>-butyl ester [ No CAS ]
  • 24
  • [ 76883-48-2 ]
  • [ 7113-10-2 ]
  • 2-phenyl-thiazole-4-carboxylic acid (1-aza-bicyclo[2.2.2]oct-3-yl)-amide [ No CAS ]
  • 25
  • L-(Se)-phenylselenocysteine amide trifluoroacetic acid salt [ No CAS ]
  • [ 7113-10-2 ]
  • N-(2-phenyl-1,3-thiazol-2-yl)carbonyl-(Se)-phenylselenocysteine amide [ No CAS ]
  • 26
  • [ 952409-27-7 ]
  • [ 407-25-0 ]
  • N-trifluoroacetyl-2-aminoacrylonitrile [ No CAS ]
  • [ 7113-10-2 ]
  • 27
  • methyl N-(2-phenyl-1,3-thiazol-4-yl)carbonyl-2-aminoacrylate [ No CAS ]
  • [ 7113-10-2 ]
  • 28
  • N-(2-phenyl-1,3-thiazol-2-yl)carbonyl-(Se)-phenylselenocysteine amide [ No CAS ]
  • [ 7113-10-2 ]
  • 29
  • [ 7113-10-2 ]
  • [ 952409-27-7 ]
  • 30
  • [ 7113-10-2 ]
  • N-(2-phenyl-1,3-thiazol-4-yl)carbonyl-2-aminoacrylonitrile [ No CAS ]
  • 31
  • [ 7113-10-2 ]
  • [ 7113-02-2 ]
  • 32
  • [ 7113-10-2 ]
  • 2-phenyl-thiazole-4-carboxylic acid (6-methyl-pyridin-2-yl)-amide [ No CAS ]
  • 33
  • [ 7113-10-2 ]
  • 2-Phenyl-thiazole-4-carboxylic acid ((R)-1-piperidin-3-ylmethyl)-amide [ No CAS ]
  • 34
  • [ 7113-10-2 ]
  • 2-Phenyl-thiazole-4-carboxylic acid ((S)-1-naphthalen-1-ylmethyl-piperidin-3-ylmethyl)-amide [ No CAS ]
  • 36
  • [ 99380-81-1 ]
  • [ 7113-10-2 ]
  • 37
  • [ 100-52-7 ]
  • SASRIN-maleidobenzoic acid resin [ No CAS ]
  • [ 7113-10-2 ]
  • 40
  • [ 7113-10-2 ]
  • C16H13N3O2S [ No CAS ]
  • 41
  • [ 7113-10-2 ]
  • 1-morpholin-4-yl-3-(2-phenyl-thiazol-4-yl)-urea [ No CAS ]
  • 42
  • [ 7113-10-2 ]
  • 5-[(2,4-dioxothiazolidin-5-yl)methyl]-2-(2-phenyl-1,3-thiazol-4-yl)benzoxazole [ No CAS ]
  • 44
  • [ 7113-10-2 ]
  • [ 857550-21-1 ]
YieldReaction ConditionsOperation in experiment
With ammonia; at 200℃; for 0.5h; General procedure: Into a 1L open reactor was added 500g of carboxylic acid raw material (chemically pure) and stirring was turned on (600 r/min) from the reactorThe bottom is continuously fed with ammonia gas (chemical purity, water content of 5.1% by weight, flow rate of 100 g/min) to the carboxylic acid feed. After the reaction was allowed to proceed for TC hours at the reaction temperature TA, ammonia gas flow was stopped. The contents of the reactor were sampled and subjected to nuclear magnetic proton and elemental analysis to characterize the amide intermediate. Specific reaction conditions and characterization results are shown in Table A-1, Table A-2, Table A-3, Table A-4, Table A-5 and Table A-6. These characterization results show that the amide intermediates obtained have an extremely high purity (above 99%).In this embodiment, the ammonia gas can be directly replaced with waste ammonia gas (from Yangzi Petrochemical Plant, containing approximately50wt% of ammonia gas, the rest were toluene, oxygen, nitrogen, steam, carbon monoxide, and carbon dioxide, and the flow rate of this waste ammonia was 130g/min).
  • 53
  • [ 20949-81-9 ]
  • [ 7113-10-2 ]
  • 55
  • [ 7113-10-2 ]
  • [ 54001-30-8 ]
  • 56
  • [ 902765-70-2 ]
  • [ 7113-10-2 ]
  • (2R)-3-[(6-ethyl-4-{4-[(2-phenyl-1,3-thiazol-4-yl)carbonyl]piperazin-1-yl}thieno[2,3-d]pyrimidin-2-yl)oxy]propane-1,2-diol [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; HATU; In tetrahydrofuran; 1-methyl-pyrrolidin-2-one; at 20℃; for 18h; EXAMPLE 67(2R)-3-[(6-Ethyl-4-{4-[(2-phenyl-1 ,3-thiazol-4-yl)carbonyl]piperazin-1-yl}thieno[2,3-d]pyrimidin-2- yl)oxy]propane-1 ,2-diol; EPO <DP n="108"/>To a mixture of the diol hydrochloride salt of Example 22 (0.1 g) in THF (5 ml_) and NMP (2 mL) was added diisopropylethylamine (0.116 g), HATU (0.114 g), and 2-phenyl-1,3-thiazole-4- carboxylic acid (0.055 g). The mixture was stirred at room temperature for 18 hours. The mixture was partitioned between brine and ethyl acetate. The layers were separated and the organic layer washed three times with brine, dried over anhydrous magnesium sulfate and concentrated. The residue was chromatographed on silica gel (100 mL) using 5% methanol in ethyl acetate to give 0.0446 g of the title compound: MS (ESI+) for C25H27N5O4S2 m/z 526.18 (M+H)+. 1H NMR (400 MHz, CDCI3) delta 1.34 (t, 3 H), 2.85 (q, 2 H), 3.67-3.77 (m, 2 H), 3.98-4.1 (m, 6 H), 4.29 (m, 2 H), 4.51 (m, 2 H), 6.92 (s, 1 H), 7.47 (m, 3 H), 7.95 (m, 2 H), 8.03 (s, 1 H).
  • 57
  • [ 7113-10-2 ]
  • 9,9,9-trifluoro-8-oxo-N-(4-pyridinyl)nonanamide [ No CAS ]
  • [ 436151-79-0 ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 159 N-(8-(methylamino)-7,8-dioxooctyl)-2-phenyl-1,3-thiazole-4-carboxamide The desired product was prepared by substituting Example 142F and <strong>[7113-10-2]2-phenyl-4-thiazole carboxylic acid</strong> for 4-aminopyridine and Example 1B, respectively, in Example 6. MS (ESI(+)) m/e 374 (M+H)+; 1H NMR (DMSO-d6) delta8.53-8.47 (m, 2H), 8.26 (s, 1H), 8.08-8.04 (m, 2H), 7.56-7.51 (m, 3H), 3.31-3.25 (m, 2H), 2.80 (t, 2H), 2.64 (d, 3H), 1.59-1.46 (m, 4H), 1.33-1.28 (m, 4H).
  • 58
  • [ 7113-10-2 ]
  • [ 910802-66-3 ]
  • methyl [(6-ethyl-4-{4-[(2-phenyl-1,3-thiazol-4-yl)carbonyl]piperazin-1-yl}thieno[2,3-d]pyrimidin-2-yl)thio]acetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
41% With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; for 20h; EXAMPLE 69; Methyl [(6-ethyl-4-{4-[(2-phenyl-1 ,3-thiazol-4-yl)carbonyl]piperazin-1-yl}thieno[2,3-d]pyrimidin-2- yl)thio]acetateTo a mixture of the hydrochloride salt of Example 34 (0.105 g) in DMF (2.0 mL) in a 2 dram screw cap vial was added diisopropylethylamine (0.15 mL), 2-(3-pyridyl)-1 ,3-thiazole-4- carboxylic acid (0.062 g), and HATU (0.15 g). The mixture was placed in a Lab-Line MAX Q2000 orbital shaker for 20 hours at which time the mixture was partitioned between brine and ethyl acetate. The layers were separated and the organic layer washed four times with brine, dried over anhydrous magnesium sulfate and concentrated. The residue was chromatographed on silica gel using ethyl acetate as eluent to give 0.06 g (41%) of the title compound: 1H NMR (CDCI3) delta 1.33 (t, 3 H), 2.86 (q, 2 H), 3.72 (s, 3 H), 3.91 (s, 2 H), 3.98 (m, 6 H), 4.23 (m, 2 H), 6.89 (s, 1 H), 7.46 (m, 3 H), 7.95 (m, 2 H), 8.01 (s, 1 H).
  • 59
  • [ 7113-10-2 ]
  • [ 767-92-0 ]
  • (octahydro-quinolin-1-yl)-(2-phenyl-thiazol-4-yl)-methanone [ No CAS ]
YieldReaction ConditionsOperation in experiment
94% With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 20℃;Product distribution / selectivity; Step 2. (Octahydro-quinolin-1-yl)-(2-phenyl-thiazol-4-yl)-methanone <strong>[7113-10-2]2-Phenyl-thiazole-4-carboxylic acid</strong> (205 mg), HATU (418 mg), and decahydroquinoline (139 mg) were dissolved in DMF (5 mL). Diisopropylethylamine (192 muL) was added. The resulting mixture was stirred at ambient temperature overnight. The solution was diluted with 20 ml of ethyl acetate and washed with 0.2N HCl (2*10 mL), saturated NaHCO3 (10 mL) and brine (10 mL), dried (MgSO4) and concentrated in vacuo to give a white foam. The crude material was purified by flash chromatography (0-30% ethyl acetate/hexane) to give a white solid (305 mg, 94%): LC-MS m/e calcd for C19H22N2OS (M+H+) 327, found 327.
  • 60
  • [ 1113-59-3 ]
  • [ 2227-79-4 ]
  • [ 7113-10-2 ]
YieldReaction ConditionsOperation in experiment
99% In 1,4-dioxane; for 2h;Heating / reflux; Step 1. 2-Phenyl-thiazole-4-carboxylic acid A solution of thiobenzamide (Aldrich; 1.37 g, 10 mmol) and 3-bromopyruvic acid (1.67 g, 10 mmol) in dioxane (50 mL) was heated at reflux for 2 hrs. The solution was concentrated in vacuo. Water (50 mL) was added. The resulting solid was filtered and triturated with ether to give a white solid (2.0 g, 99%).
0.8 g In 1,4-dioxane; at 110℃; for 2h; To a solution of 1-1 (1.0 g, 7.3 mmol) and 3-bromopyruvic acid (1.2 g, 7.3 mmol) in 1,4-dioxane (50 mL). The reaction mixture was stirred at 110 C. for 2 hours. The mixture was quenched with ice water (100 mL), extracted with EtOAc, washed with brine, dried with anhydrous Na2SO4, filtered and concentrated to give the crude product. The crude product was purified by silica gel chromatography eluted to give product 1-2 (0.8 g, 53.5). MS m/z [ESI]: 206.0 [M+1].
  • 61
  • [ 847494-19-3 ]
  • [ 7113-10-2 ]
  • [ 906089-82-5 ]
  • 62
  • [ 7113-10-2 ]
  • [ 91-00-9 ]
  • [ 1239508-36-1 ]
  • 63
  • [ 7113-10-2 ]
  • [ 359821-46-8 ]
  • [ 1253201-12-5 ]
YieldReaction ConditionsOperation in experiment
With O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; Example 1: 4-{2-[(2-Phenyl-thiazole-4-carbonyl)-amino]-acetyl}-piperazine-l-carboxylic acid ethyl esterTo a solution of 2-phenyl-l,3-thiazole-4-carboxylic acid (5.1 mg) and DIPEA (3 eq) in DMF (0.4 mL) was added TBTU (1.2 eq) in DMF (0.2 mL). Then, a solution of 4-(2-amino-acetyl)- piperazine-1-carboxylic acid ethyl ester (5.4 mg, prepared as described in WO2006114774) in DMF (0.2 mL) was added. After stirring overnight at RT, the reaction mixture was directly purified by preparative HPLC (IV) to give 4.9 mg of the desired product. LC-MS*: tR = 0.82 min; [M+H]+: 403.01.
  • 64
  • [ 7113-10-2 ]
  • 4-[(R)-2-amino-3-(diethoxy-phosphoryl)-propionyl]-piperazine-1-carboxylic acid butyl ester hydrochloride salt [ No CAS ]
  • [ 1253201-19-2 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; HATU; In tetrahydrofuran; dichloromethane; at 20℃; 8.5. 4-{(R)-3-(Diethoxy-phosphoryl)-2-[(2-phenyl-thiazole-4-carbonyl)-amino]-propionyl}-piperazine- 1-carboxylic acid butyl esterTo a solution of intermediate 8.4 (500 mg) in CH2Cl2 (3 mL), THF (0.9 mL) and DIPEA (0.8 mL) was added 2-phenyl-l,3-thiazole-4-carboxylic acid (231.2 mg) followed by HATU(1070.9 mg) and the reaction mixture was stirred at RT until reaction completion. The reaction mixture was diluted with CH2Cl2, washed with IM aq. NaHStheta4 (2x5 mL). and the aq. layers were extracted with CH2Cl2 (Ix). The combined org. layers were washed with brine, dried over MgSO4 evaporated to dryness. CC (EtOAc /Hept 1 :1, then CH2Cl2MeOH 9:1) gave 495 mg of the desired product.LC-MS: tR = 1.00 min; [M+H]+: 581.56.
  • 65
  • [ 7113-10-2 ]
  • 4-((S)-2-amino-4-ethoxycarbonyl-butyryl)-piperazine-1-carboxylic acid butyl ester hydrochloride salt [ No CAS ]
  • C26H34N4O6S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; acetonitrile; Example 7: 4-{(S)-4-Carboxy-2-[(2-phenyl-thiazole-4-carbonyl)-amino]-butyryl}- piperazine-1-carboxylic acid butyl esterTo a solution of 2-phenyl-l,3-thiazole-4-carboxylic acid (163 mg) in DMF (1 mL) and DIPEA (0.31 mL) was added TBTU (216 mg), followed by intermediate 3.3 (210 mg) in CH3CN solution (1 mL). After completion of the amide coupling were added to the reaction mixture LiOH (2M, 0.3 mL) and DMSO (0.25 mL). After 1 h at RT the crude product was directly purified by preparative HPLC (VIII). The pro duct- containing fractions were concentrated in vacuo, the residue dilute with H2O and extracted with CH2Cl2 (3x50 mL), dried over MgSO4 and evaporated to give 120 mg of the desired product as a yellowish foam. LC-MS: tR = 0.97 min; [M+H]+: 503.40.
  • 66
  • [ 7113-10-2 ]
  • 4-((S)-2-amino-4-carboxy-butyryl)-piperazine-1-carboxylic acid ethyl ester trifluoroacetate salt [ No CAS ]
  • [ 1253201-13-6 ]
YieldReaction ConditionsOperation in experiment
2.2. 4-{(S)-4-Carboxy-2-[(2-phenyl-thiazole-4-carbonyl)-amino]-butyryl}-piperazine-l- carboxylic acid ethyl esterTo a solution of 2-phenyl-l,3-thiazole-4-carboxylic acid (5.1 mg) and DIPEA (3 eq) in DMF (0.5 mL) was added TBTU (1.2 eq) in DMF (0.2 mL). Then, a solution of intermediate 2.1 (7.2 mg) in DMF (0.2 mL) was added. After stirring overnight at RT, 10 eq of aq. NaOH (2M) were added and the reaction mixture heated for 3 h at 55C. The mixture was directly purified by preparative HPLC (VI) to give 5.7 mg of the desired product. LC-MS*: tR = 0.59 min; [M+H]+: 474.74.
  • 67
  • [ 7113-10-2 ]
  • [ 1393846-24-6 ]
  • C21H22N4O3S [ No CAS ]
  • 68
  • [ 7113-10-2 ]
  • [ 1393846-24-6 ]
  • C17H14N4O3S [ No CAS ]
  • 71
  • [ 7113-10-2 ]
  • (S)-3-amino-2-({2-[3-(3-hydroxy-phenyl)propylamino]-4,6-dimethyl-pyrimidine-5-carbonyl}amino)propionic acid methyl ester hydrochloride [ No CAS ]
  • [ 1400704-15-5 ]
YieldReaction ConditionsOperation in experiment
52.8% With benzotriazol-1-ol; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; triethylamine; In N,N-dimethyl-formamide; at 20℃; for 1.25h; A solution of HBTU (48mg, 0.127mmol) and HOBT (17mg, 0.126mmol) in anhydrous DMF (2ml) was added to a mixture of (S)-3-Amino-2-({2-[3-(3-hydroxy-phenyl)-propylamino]-4,6- dimethyl-pyrimidine-5-carbonyl}-amino)-propionic acid methyl ester hydrochloride (50mg, 0.114mnmol), 2-phenyl-l,3-thiazole-4-carboxylic acid (24mg, 0.117mmol) and triethylamine (0.07ml, 0.502mmol) in anhydrous DMF (1ml). The reaction mixture was stirred at rt for 1.25h, diluted with brine, and extracted with ethyl acetate. The combined organic layers were washed with 1/1 aqueous saturated sodium bicarbonate solution/brine and brine, then dried over MgS04, filtered, concentrated and chromatographed (ethyl acetate to 9/1 ethyl acetate/methanol) to give the desired product as a colorless oil (35.5mg, 52.8%). MS m/e 589 (M+H+).
  • 72
  • [ 7113-10-2 ]
  • 2-methoxy-6-(6-methoxy-4-(1-(2-phenylthiazol-4-yl)ethoxy)benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole [ No CAS ]
  • 75
  • [ 7113-10-2 ]
  • [ 41029-80-5 ]
  • 76
  • [ 7113-10-2 ]
  • [ 1391625-30-1 ]
  • [ 1391625-81-2 ]
  • 77
  • [ 7113-10-2 ]
  • (3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine dihydrochloride [ No CAS ]
  • [ 1613020-96-4 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In 1-methyl-pyrrolidin-2-one; at 20℃; for 1h; 39 mg (0.135 mmol) of (3S)-l-(8-methylpyrrolo[l,2-a]pyrazin-l-yl)pyrrolidin-3-amine dihydrochloride(prepared in step g above) and 28 mg (0.135 mmol) of <strong>[7113-10-2]2-phenylthiazole-4-carboxylic acid</strong> were dissolved in 0.5 mL ofNMP. To this mixture were added 77 mg (0.203 mmol) ofHATU and 0.117 mL (0.675 mmol) of N,N-diisopropylethylamine.The mixture was stirred at r.t. for 1 hour, then dilutedwith 3 mL of DMSO and injected directly onto a reversephasesemi-preparative HPLC system (5-60% acetonitrile/water, 0.1% TFA). Pure fractions were concentrated in vacuo to give 66 mg of the desired product as a TFA salt (95% yield). 1H NMR (400 MHz, DMSO) 8 11.28 (s, 1H), 8.82 (d, J=7.0Hz, 1H), 8.33 (s, 1H), 8.04-8.01 (m, 2H), 7.82 (m, 2H),7.54-7.50 (m, 3H), 6.86 (d, J=5.5 Hz, 1H), 6.76 (d, J=2.2 Hz,1H), 4.75-4.65 (m, 1H), 4.20-3.60 (m, 4H), 2.48 (s, 3H),2.40-2.20 (m, 2H); MS: (ES) m/z calculated for C22H21N5OS[M+H]+ 404.2. found 404.
  • 78
  • [ 7113-10-2 ]
  • (3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine dihydrochloride [ No CAS ]
  • [ 1613022-02-8 ]
  • 79
  • [ 7113-10-2 ]
  • (3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine dihydrochloride [ No CAS ]
  • [ 1613022-03-9 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In dimethyl sulfoxide; for 0.5h; DMSO (0.5 mL) was added to a mixture of <strong>[7113-10-2]2-phenyl-thiazole-4-carboxylic acid</strong> (41 mg, 0.20 mmol) and 1-pyrrolo[1,2-c]pyrazin-1-yl-pyrrolidin-3-ylamine dihydrochloride salt (55 mg, 0.20 mmol). To this mixture was added triethylamine (0.112 mL, 0.80 mmol) followed by HATU (84 mg, 0.22 mmol). The mixture was allowed to stir for 30 min and was then diluted with dichloromethane (1.0 mL) and washed with water (3*1.0 mL). The organics were dried over sodium sulfate, filtered, and concentrated under reduced pressure to give the crude product. The crude product was purified by reverse phase HPLC (10:90-95:5 MeCN:H2O+0.1% TFA). The combined product fractions were lyophilized to give the TFA salt of the product as a white solid (34 mg, 0.07 mmol, 34% yield). 1H NMR (400 MHz, CD3OD) delta 8.87 (d, J=6.7 Hz, 1H), 8.26 (s, 1H), 8.07-8.01 (m, 2H), 7.79 (dd, J=1.2, 2.7 Hz, 1H), 7.74 (d, J=5.5 Hz, 1H), 7.59 (d, J=4.3 Hz, 1H), 7.51-7.46 (m, 3H), 6.95 (dd, J=2.3, 4.4 Hz, 1H), 6.87 (d, J=5.5 Hz, 1H), 4.95-3.65 (br, 5H), 2.60-2.38 (m, 2H); MS: (ES) m/z calculated for C21H19N5OS [M+H]+ 390.2. found 390.
  • 80
  • [ 7113-10-2 ]
  • (S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-amine dihydrochloride [ No CAS ]
  • [ 1613022-94-8 ]
  • 81
  • [ 7113-10-2 ]
  • (S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-amine dihydrochloride [ No CAS ]
  • [ 1613022-75-5 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In dimethyl sulfoxide; for 0.5h; DMSO (0.5 mL) was added to a mixture of <strong>[7113-10-2]2-phenylthiazole-4-carboxylic acid</strong> (45 mg, 0.22 mmol) and 1-imidazo[1,2-a]pyrazin-8-yl-pyrrolidin-3-ylamine dihydrochloride salt (60 mg, 0.22 mmol). To this was added triethylamine (0.123 mL, 0.88 mmol) followed by HATU (91 mg, 0.24 mmol). The mixture was allowed to stir for 30 min and was then diluted with dichloromethane (1.0 mL), washed with water (3*1.0 mL), dried over sodium sulfate, filtered, and concentrated under reduced pressure. The crude material was purified by reverse phase chromatography (10:90-95:5 MeCN:H2O+0.1% TFA). The combined product fractions were lyophilized to give the TFA salt of the product as a pale yellow solid (74 mg, 0.15 mmol, 67% yield).
  • 82
  • [ 7113-10-2 ]
  • 1-(3-methyl-pyrrolo[1,2-a]pyrazin-1-yl)-pyrrolidin-3-ylamine dihydrochloride salt [ No CAS ]
  • [ 1613022-43-7 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In dimethyl sulfoxide; for 0.5h; DMSO (0.5 mL) was added to a mixture of <strong>[7113-10-2]2-phenylthiazole-4-carboxylic acid</strong> (43 mg, 0.21 mmol) and 1-(3-methylpyrrolo[1,2-c]pyrazin-1-yl)-pyrrolidin-3-ylamine dihydrochloride salt (60 mg, 0.21 mmol). To this was added triethylamine (0.117 mL, 0.84 mmol) followed by HATU (87 mg, 0.23 mmol). The mixture was allowed to stir for 30 min after which time it was diluted with dichloromethane (1.0 mL), washed with water (3*1.0 mL), dried over sodium sulfate, filtered, and concentrated under reduced pressure. The crude material was purified by reverse phase HPLC (10:90-95:5 MeCN:H2O+0.1% TFA). The combined product fractions were lyophilized to give the TFA salt of the product as a gray solid (30 mg, 0.06 mmol, 28% yield).
  • 83
  • [ 7113-10-2 ]
  • 1-[1,2,4]triazolo[4,3-a]pyrazin-8-yl-pyrrolidin-3-ylamine dihydrochloride [ No CAS ]
  • [ 1613022-20-0 ]
  • 84
  • [ 7113-10-2 ]
  • 1-[1,2,4]triazolo[4,3-a]pyrazin-8-yl-pyrrolidin-3-ylamine dihydrochloride [ No CAS ]
  • [ 1613022-74-4 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In dimethyl sulfoxide; for 0.5h; DMSO (0.5 mL) was added to a mixture of <strong>[7113-10-2]2-phenylthiazole-4-carboxylic acid</strong> (45 mg, 0.22 mmol) and 1-[1,2,4]triazolo[4,3-a]pyrazin-8-yl-pyrrolidin-3-ylamine dihydrochloride salt (60 mg, 0.22 mmol). To this was added triethylamine (0.123 mL, 0.88 mmol) followed by HATU (91 mg, 0.24 mmol). The mixture was allowed to stir for 30 min and was then diluted with dichloromethane, washed with water (3*), dried over sodium sulfate, filtered, and concentrated under reduced pressure. The crude material was triturated with MeCN, filtered, and the solid was washed with MeCN. The resulting solid was taken up in MeCN and 1 M HCl, then lyophilized to give the HCl salt of the product as a white solid (17 mg, 0.04 mmol, 18% yield).
  • 85
  • [ 7113-10-2 ]
  • [ 1198409-40-3 ]
  • C30H25N5O2S [ No CAS ]
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