3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(3-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(4-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

C173H165F4N37O10S6 — CID 158003177

IUPAC3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(3-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(4-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESCN(CC(F)F)C1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)cn4)c3)sc2C1.CN(CC(F)F)C1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)nn4)c3)sc2C1.COCCN(C)[C@@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)cn4)c3)sc2C1.N#Cc1ccc(-c2cnc(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)[nH]2)cc1.N#Cc1ccc(-c2cnc(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)nc2)cc1.N#Cc1cccc(-c2cnc(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)nc2)c1
InChIInChI=1S/2C30H28N6O2S.C29H28N6O2S.C29H30N6O2S.C28H26F2N6OS.C27H25F2N7OS/c31-17-21-4-2-5-22(14-21)24-18-32-28(33-19-24)15-20-3-1-6-23(13-20)29(37)35-30-34-26-8-7-25(16-27(26)39-30)36-9-11-38-12-10-36;31-17-20-4-6-22(7-5-20)24-18-32-28(33-19-24)15-21-2-1-3-23(14-21)29(37)35-30-34-26-9-8-25(16-27(26)39-30)36-10-12-38-13-11-36;30-17-19-4-6-21(7-5-19)25-18-31-27(32-25)15-20-2-1-3-22(14-20)28(36)34-29-33-24-9-8-23(16-26(24)38-29)35-10-12-37-13-11-35;1-34(12-13-37-2)25-10-11-26-27(15-25)38-29(32-26)33-28(36)23-5-3-4-21(14-23)18-35-19-24(17-31-35)22-8-6-20(16-30)7-9-22;1-35(17-26(29)30)23-9-10-24-25(12-23)38-28(33-24)34-27(37)21-4-2-3-19(11-21)15-36-16-22(14-32-36)20-7-5-18(13-31)6-8-20;1-35(16-25(28)29)21-9-10-22-24(12-21)38-27(31-22)32-26(37)20-4-2-3-18(11-20)14-36-15-23(33-34-36)19-7-5-17(13-30)6-8-19/h1-6,13-14,18-19,25H,7-12,15-16H2,(H,34,35,37);1-7,14,18-19,25H,8-13,15-16H2,(H,34,35,37);1-7,14,18,23H,8-13,15-16H2,(H,31,32)(H,33,34,36);3-9,14,17,19,25H,10-13,15,18H2,1-2H3,(H,32,33,36);2-8,11,14,16,23,26H,9-10,12,15,17H2,1H3,(H,33,34,37);2-8,11,15,21,25H,9-10,12,14,16H2,1H3,(H,31,32,37)/t2*25-;23-;25-;;/m0001../s1
InChIKeyFDZAENFRPSKVAO-HJNAEJFZSA-N
MW3190.87 g/mol
LogP27.92
Rot. Bonds43

About 3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(3-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(4-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(3-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(4-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 158003177) has the molecular formula C173H165F4N37O10S6 and a molecular weight of 3190.87 g/mol. Its IUPAC name is 3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(3-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(4-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(3-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(4-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
PubChem CID158003177
Molecular FormulaC173H165F4N37O10S6
Molecular Weight3190.87 g/mol
Exact Mass3188.18
IUPAC Name3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(3-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(4-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESCN(CC(F)F)C1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)cn4)c3)sc2C1.CN(CC(F)F)C1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)nn4)c3)sc2C1.COCCN(C)[C@@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)cn4)c3)sc2C1.N#Cc1ccc(-c2cnc(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)[nH]2)cc1.N#Cc1ccc(-c2cnc(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)nc2)cc1.N#Cc1cccc(-c2cnc(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)nc2)c1
InChIInChI=1S/2C30H28N6O2S.C29H28N6O2S.C29H30N6O2S.C28H26F2N6OS.C27H25F2N7OS/c31-17-21-4-2-5-22(14-21)24-18-32-28(33-19-24)15-20-3-1-6-23(13-20)29(37)35-30-34-26-8-7-25(16-27(26)39-30)36-9-11-38-12-10-36;31-17-20-4-6-22(7-5-20)24-18-32-28(33-19-24)15-21-2-1-3-23(14-21)29(37)35-30-34-26-9-8-25(16-27(26)39-30)36-10-12-38-13-11-36;30-17-19-4-6-21(7-5-19)25-18-31-27(32-25)15-20-2-1-3-22(14-20)28(36)34-29-33-24-9-8-23(16-26(24)38-29)35-10-12-37-13-11-35;1-34(12-13-37-2)25-10-11-26-27(15-25)38-29(32-26)33-28(36)23-5-3-4-21(14-23)18-35-19-24(17-31-35)22-8-6-20(16-30)7-9-22;1-35(17-26(29)30)23-9-10-24-25(12-23)38-28(33-24)34-27(37)21-4-2-3-19(11-21)15-36-16-22(14-32-36)20-7-5-18(13-31)6-8-20;1-35(16-25(28)29)21-9-10-22-24(12-21)38-27(31-22)32-26(37)20-4-2-3-18(11-20)14-36-15-23(33-34-36)19-7-5-17(13-30)6-8-19/h1-6,13-14,18-19,25H,7-12,15-16H2,(H,34,35,37);1-7,14,18-19,25H,8-13,15-16H2,(H,34,35,37);1-7,14,18,23H,8-13,15-16H2,(H,31,32)(H,33,34,36);3-9,14,17,19,25H,10-13,15,18H2,1-2H3,(H,32,33,36);2-8,11,14,16,23,26H,9-10,12,15,17H2,1H3,(H,33,34,37);2-8,11,15,21,25H,9-10,12,14,16H2,1H3,(H,31,32,37)/t2*25-;23-;25-;;/m0001../s1
InChIKeyFDZAENFRPSKVAO-HJNAEJFZSA-N
XLogP27.92
TPSA597.63 Ų
H-Bond Donors7
H-Bond Acceptors46
Rotatable Bonds43
Heavy Atoms230
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003190.87
LogP ≤ 527.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1046

Analyze 3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(3-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(4-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(3-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(4-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(3-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(4-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 158003177) is 3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(3-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(4-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(3-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(4-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(3-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(4-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is CN(CC(F)F)C1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)cn4)c3)sc2C1.CN(CC(F)F)C1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)nn4)c3)sc2C1.COCCN(C)[C@@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)cn4)c3)sc2C1.N#Cc1ccc(-c2cnc(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)[nH]2)cc1.N#Cc1ccc(-c2cnc(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)nc2)cc1.N#Cc1cccc(-c2cnc(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)nc2)c1.
What is the InChIKey of 3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(3-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(4-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is FDZAENFRPSKVAO-HJNAEJFZSA-N. The full InChI is InChI=1S/2C30H28N6O2S.C29H28N6O2S.C29H30N6O2S.C28H26F2N6OS.C27H25F2N7OS/c31-17-21-4-2-5-22(14-21)24-18-32-28(33-19-24)15-20-3-1-6-23(13-20)29(37)35-30-34-26-8-7-25(16-27(26)39-30)36-9-11-38-12-10-36;31-17-20-4-6-22(7-5-20)24-18-32-28(33-19-24)15-21-2-1-3-23(14-21)29(37)35-30-34-26-9-8-25(16-27(26)39-30)36-10-12-38-13-11-36;30-17-19-4-6-21(7-5-19)25-18-31-27(32-25)15-20-2-1-3-22(14-20)28(36)34-29-33-24-9-8-23(16-26(24)38-29)35-10-12-37-13-11-35;1-34(12-13-37-2)25-10-11-26-27(15-25)38-29(32-26)33-28(36)23-5-3-4-21(14-23)18-35-19-24(17-31-35)22-8-6-20(16-30)7-9-22;1-35(17-26(29)30)23-9-10-24-25(12-23)38-28(33-24)34-27(37)21-4-2-3-19(11-21)15-36-16-22(14-32-36)20-7-5-18(13-31)6-8-20;1-35(16-25(28)29)21-9-10-22-24(12-21)38-27(31-22)32-26(37)20-4-2-3-18(11-20)14-36-15-23(33-34-36)19-7-5-17(13-30)6-8-19/h1-6,13-14,18-19,25H,7-12,15-16H2,(H,34,35,37);1-7,14,18-19,25H,8-13,15-16H2,(H,34,35,37);1-7,14,18,23H,8-13,15-16H2,(H,31,32)(H,33,34,36);3-9,14,17,19,25H,10-13,15,18H2,1-2H3,(H,32,33,36);2-8,11,14,16,23,26H,9-10,12,15,17H2,1H3,(H,33,34,37);2-8,11,15,21,25H,9-10,12,14,16H2,1H3,(H,31,32,37)/t2*25-;23-;25-;;/m0001../s1.
What are the key properties of 3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(3-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(4-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(3-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(4-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 3190.87 g/mol, XLogP of 27.92, 43 rotatable bonds, 7 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(3-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[5-(4-cyanophenyl)pyrimidin-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 158003177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).