N-[(6S)-6-[2-cyanoethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;3-[[4-(4-cyanophenyl)imidazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(3-cyanopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(3-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-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

C145H133F5N32O6S5 — CID 158249575

About N-[(6S)-6-[2-cyanoethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;3-[[4-(4-cyanophenyl)imidazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(3-cyanopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(3-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-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

N-[(6S)-6-[2-cyanoethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;3-[[4-(4-cyanophenyl)imidazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(3-cyanopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(3-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-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 158249575) has the molecular formula C145H133F5N32O6S5 and a molecular weight of 2675.20 g/mol. Its IUPAC name is N-[(6S)-6-[2-cyanoethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;3-[[4-(4-cyanophenyl)imidazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(3-cyanopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(3-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-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(6S)-6-[2-cyanoethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;3-[[4-(4-cyanophenyl)imidazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(3-cyanopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(3-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-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
• PubChem CID: 158249575
• Molecular Formula: C145H133F5N32O6S5
• Molecular Weight: 2675.20 g/mol
• Exact Mass: 2672.96
• IUPAC Name: N-[(6S)-6-[2-cyanoethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;3-[[4-(4-cyanophenyl)imidazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(3-cyanopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(3-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-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
• SMILES: CN(CCC#N)[C@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)nn4)c3)sc2C1.N#CCCC[C@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)cn4)c3)sc2C1.N#Cc1ccc(-c2cn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCC(F)(F)CC4)CC5)c3)cn2)cc1.N#Cc1ccc(-c2cn(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](CCCC(F)(F)F)CC5)c3)nn2)cc1.N#Cc1cccc(-c2ccnc(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)n2)c1
• InChI: InChI=1S/C30H28F2N6OS.C30H28N6O2S.C29H26N6OS.C28H25F3N6OS.C28H26N8OS/c31-30(32)10-12-38(13-11-30)24-8-9-25-27(15-24)40-29(35-25)36-28(39)23-3-1-2-21(14-23)17-37-18-26(34-19-37)22-6-4-20(16-33)5-7-22;31-19-21-4-2-5-22(16-21)25-9-10-32-28(33-25)17-20-3-1-6-23(15-20)29(37)35-30-34-26-8-7-24(18-27(26)39-30)36-11-13-38-14-12-36;30-13-2-1-4-20-9-12-26-27(15-20)37-29(33-26)34-28(36)24-6-3-5-22(14-24)18-35-19-25(17-32-35)23-10-7-21(16-31)8-11-23;29-28(30,31)12-2-4-18-8-11-23-25(14-18)39-27(33-23)34-26(38)22-5-1-3-20(13-22)16-37-17-24(35-36-37)21-9-6-19(15-32)7-10-21;1-35(13-3-12-29)23-10-11-24-26(15-23)38-28(31-24)32-27(37)22-5-2-4-20(14-22)17-36-18-25(33-34-36)21-8-6-19(16-30)7-9-21/h1-7,14,18-19,24H,8-13,15,17H2,(H,35,36,39);1-6,9-10,15-16,24H,7-8,11-14,17-18H2,(H,34,35,37);3,5-8,10-11,14,17,19-20H,1-2,4,9,12,15,18H2,(H,33,34,36);1,3,5-7,9-10,13,17-18H,2,4,8,11-12,14,16H2,(H,33,34,38);2,4-9,14,18,23H,3,10-11,13,15,17H2,1H3,(H,31,32,37)/t;24-;20-;18-;23-/m.0000/s1
• InChIKey: GGNVNONETVPYII-KQYAOCJJSA-N
• XLogP: 26.94
• TPSA: 518.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 38
• Rotatable Bonds: 36
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2675.20
LogP ≤ 5	26.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-[2-cyanoethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;3-[[4-(4-cyanophenyl)imidazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(3-cyanopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(3-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-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

The IUPAC name of N-[(6S)-6-[2-cyanoethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;3-[[4-(4-cyanophenyl)imidazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(3-cyanopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(3-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-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 158249575) is N-[(6S)-6-[2-cyanoethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;3-[[4-(4-cyanophenyl)imidazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(3-cyanopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(3-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-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

What is the SMILES notation for N-[(6S)-6-[2-cyanoethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;3-[[4-(4-cyanophenyl)imidazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(3-cyanopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(3-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-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

The canonical SMILES for N-[(6S)-6-[2-cyanoethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;3-[[4-(4-cyanophenyl)imidazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(3-cyanopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(3-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-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is CN(CCC#N)[C@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)nn4)c3)sc2C1.N#CCCC[C@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)cn4)c3)sc2C1.N#Cc1ccc(-c2cn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCC(F)(F)CC4)CC5)c3)cn2)cc1.N#Cc1ccc(-c2cn(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](CCCC(F)(F)F)CC5)c3)nn2)cc1.N#Cc1cccc(-c2ccnc(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)n2)c1.

What is the InChIKey of N-[(6S)-6-[2-cyanoethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;3-[[4-(4-cyanophenyl)imidazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(3-cyanopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(3-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-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

The InChIKey is GGNVNONETVPYII-KQYAOCJJSA-N. The full InChI is InChI=1S/C30H28F2N6OS.C30H28N6O2S.C29H26N6OS.C28H25F3N6OS.C28H26N8OS/c31-30(32)10-12-38(13-11-30)24-8-9-25-27(15-24)40-29(35-25)36-28(39)23-3-1-2-21(14-23)17-37-18-26(34-19-37)22-6-4-20(16-33)5-7-22;31-19-21-4-2-5-22(16-21)25-9-10-32-28(33-25)17-20-3-1-6-23(15-20)29(37)35-30-34-26-8-7-24(18-27(26)39-30)36-11-13-38-14-12-36;30-13-2-1-4-20-9-12-26-27(15-20)37-29(33-26)34-28(36)24-6-3-5-22(14-24)18-35-19-25(17-32-35)23-10-7-21(16-31)8-11-23;29-28(30,31)12-2-4-18-8-11-23-25(14-18)39-27(33-23)34-26(38)22-5-1-3-20(13-22)16-37-17-24(35-36-37)21-9-6-19(15-32)7-10-21;1-35(13-3-12-29)23-10-11-24-26(15-23)38-28(31-24)32-27(37)22-5-2-4-20(14-22)17-36-18-25(33-34-36)21-8-6-19(16-30)7-9-21/h1-7,14,18-19,24H,8-13,15,17H2,(H,35,36,39);1-6,9-10,15-16,24H,7-8,11-14,17-18H2,(H,34,35,37);3,5-8,10-11,14,17,19-20H,1-2,4,9,12,15,18H2,(H,33,34,36);1,3,5-7,9-10,13,17-18H,2,4,8,11-12,14,16H2,(H,33,34,38);2,4-9,14,18,23H,3,10-11,13,15,17H2,1H3,(H,31,32,37)/t;24-;20-;18-;23-/m.0000/s1.

What are the key properties of N-[(6S)-6-[2-cyanoethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;3-[[4-(4-cyanophenyl)imidazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(3-cyanopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(3-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-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

N-[(6S)-6-[2-cyanoethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;3-[[4-(4-cyanophenyl)imidazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(3-cyanopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(3-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-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 2675.20 g/mol, XLogP of 26.94, 36 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-6-[2-cyanoethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;3-[[4-(4-cyanophenyl)imidazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(3-cyanopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(3-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-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 158249575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).