N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

C75H82F3N15O7S6 — CID 159120703

IUPACN-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ccccn4)s3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4cnc(C)nc4)s3)C2)cc1.C=CC(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C27H31F3N4O3S2.C24H26N6O2S2.C24H25N5O2S2/c1-5-22(35)33-17-9-10-20(19(12-17)27(28,29)30)36-18-8-6-7-16(11-18)34-25-32-14-24(39-25)38-15-23-31-13-21(37-23)26(2,3)4;1-3-21(31)28-19-8-6-18(7-9-19)23(32)30-10-4-5-20(14-30)29-24-27-13-22(34-24)33-15-17-11-25-16(2)26-12-17;1-2-21(30)27-18-10-8-17(9-11-18)23(31)29-13-5-7-19(15-29)28-24-26-14-22(33-24)32-16-20-6-3-4-12-25-20/h5,9-10,12-14,16,18H,1,6-8,11,15H2,2-4H3,(H,32,34)(H,33,35);3,6-9,11-13,20H,1,4-5,10,14-15H2,2H3,(H,27,29)(H,28,31);2-4,6,8-12,14,19H,1,5,7,13,15-16H2,(H,26,28)(H,27,30)/t16-,18-;20-;19-/m111/s1
InChIKeyKFQUTLNGLNKMFL-DIEMLHDGSA-N
MW1554.97 g/mol
LogP16.71
Rot. Bonds25

About N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 159120703) has the molecular formula C75H82F3N15O7S6 and a molecular weight of 1554.97 g/mol. Its IUPAC name is N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID159120703
Molecular FormulaC75H82F3N15O7S6
Molecular Weight1554.97 g/mol
Exact Mass1553.48
IUPAC NameN-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ccccn4)s3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4cnc(C)nc4)s3)C2)cc1.C=CC(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C27H31F3N4O3S2.C24H26N6O2S2.C24H25N5O2S2/c1-5-22(35)33-17-9-10-20(19(12-17)27(28,29)30)36-18-8-6-7-16(11-18)34-25-32-14-24(39-25)38-15-23-31-13-21(37-23)26(2,3)4;1-3-21(31)28-19-8-6-18(7-9-19)23(32)30-10-4-5-20(14-30)29-24-27-13-22(34-24)33-15-17-11-25-16(2)26-12-17;1-2-21(30)27-18-10-8-17(9-11-18)23(31)29-13-5-7-19(15-29)28-24-26-14-22(33-24)32-16-20-6-3-4-12-25-20/h5,9-10,12-14,16,18H,1,6-8,11,15H2,2-4H3,(H,32,34)(H,33,35);3,6-9,11-13,20H,1,4-5,10,14-15H2,2H3,(H,27,29)(H,28,31);2-4,6,8-12,14,19H,1,5,7,13,15-16H2,(H,26,28)(H,27,30)/t16-,18-;20-;19-/m111/s1
InChIKeyKFQUTLNGLNKMFL-DIEMLHDGSA-N
XLogP16.71
TPSA276.61 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds25
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001554.97
LogP ≤ 516.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide with MolForge

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Related Compounds

6-[5-Methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]-2-(4-morpholin-2-ylanilino)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-6-(5-methylthiophen-2-yl)-3-pyridinyl]-2-(4-pyrrolidin-3-yloxyanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-methyl-6-(oxan-4-yl)-3-pyridinyl]-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-(1,3,4-thiadiazol-2-yl)-2-pyridinyl]-2-(4-piperazin-1-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
CID 158495185
6-[4-(1-Acetylpiperidin-3-yl)-1-methylimidazol-2-yl]-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-acetylpiperidin-4-yl)pyrimidin-5-yl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-8-phenyl-6-[5-(1-prop-1-en-2-ylpyrrolidin-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one
CID 158555264
N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 159178978
6-[5-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]-2-(4-morpholin-2-ylanilino)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-6-(5-methylthiophen-2-yl)-3-pyridinyl]-2-(4-pyrrolidin-3-yloxyanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-methyl-6-(oxan-4-yl)-3-pyridinyl]-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-(1,3,4-thiadiazol-2-yl)-2-pyridinyl]-2-(4-piperidin-4-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
CID 159965298
N-[4-[(3R)-3-[[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 160860538
N-[1-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]prop-2-enamide;N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxyphenyl]prop-2-enamide;N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(2S,5R)-5-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-methylpiperidine-1-carbonyl]phenyl]prop-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 160957598
N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 161268935
2-Amino-5-[3-(furan-3-yl)phenyl]-3-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]imidazol-4-one;2-amino-3-methyl-5-[3-(2-methylpyrimidin-5-yl)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]imidazol-4-one;2-amino-3-methyl-5-[3-(1,3-oxazol-4-yl)phenyl]-5-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-one;2-amino-3-methyl-5-[3-(1,3-oxazol-5-yl)phenyl]-5-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-one;2-amino-3-methyl-5-[3-(1,3-thiazol-5-yl)phenyl]-5-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-one;2-amino-3-methyl-5-(3-thiophen-3-ylphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-one
CID 161609887
N-[4-[(3R)-3-[(5-benzylsulfanyl-1,3-thiazol-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[3-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 163465109
N-[4-[(3R)-3-[[5-[(E)-2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 163795521
N-[4-[(3R)-3-[(5-benzylsulfanyl-1,3-thiazol-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxyphenyl]prop-2-enamide;N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-3-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 163948614
N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexanecarbonyl]phenyl]prop-2-enamide;N-[6-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-pyridinyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]sulfanylphenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3S)-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 163961153

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (CID 159120703) is N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ccccn4)s3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4cnc(C)nc4)s3)C2)cc1.C=CC(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is KFQUTLNGLNKMFL-DIEMLHDGSA-N. The full InChI is InChI=1S/C27H31F3N4O3S2.C24H26N6O2S2.C24H25N5O2S2/c1-5-22(35)33-17-9-10-20(19(12-17)27(28,29)30)36-18-8-6-7-16(11-18)34-25-32-14-24(39-25)38-15-23-31-13-21(37-23)26(2,3)4;1-3-21(31)28-19-8-6-18(7-9-19)23(32)30-10-4-5-20(14-30)29-24-27-13-22(34-24)33-15-17-11-25-16(2)26-12-17;1-2-21(30)27-18-10-8-17(9-11-18)23(31)29-13-5-7-19(15-29)28-24-26-14-22(33-24)32-16-20-6-3-4-12-25-20/h5,9-10,12-14,16,18H,1,6-8,11,15H2,2-4H3,(H,32,34)(H,33,35);3,6-9,11-13,20H,1,4-5,10,14-15H2,2H3,(H,27,29)(H,28,31);2-4,6,8-12,14,19H,1,5,7,13,15-16H2,(H,26,28)(H,27,30)/t16-,18-;20-;19-/m111/s1.
What are the key properties of N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 1554.97 g/mol, XLogP of 16.71, 25 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]oxy-3-(trifluoromethyl)phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(2-methylpyrimidin-5-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 159120703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).