N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;N-[(6S)-6-[bis(2-methoxyethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;3-[[5-(4-cyanophenyl)-1,3,4-thiadiazol-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-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

C135H130N32O9S6 — CID 160976476

About N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;N-[(6S)-6-[bis(2-methoxyethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;3-[[5-(4-cyanophenyl)-1,3,4-thiadiazol-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-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;N-[(6S)-6-[bis(2-methoxyethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;3-[[5-(4-cyanophenyl)-1,3,4-thiadiazol-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-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 160976476) has the molecular formula C135H130N32O9S6 and a molecular weight of 2537.14 g/mol. Its IUPAC name is N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;N-[(6S)-6-[bis(2-methoxyethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;3-[[5-(4-cyanophenyl)-1,3,4-thiadiazol-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-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;N-[(6S)-6-[bis(2-methoxyethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;3-[[5-(4-cyanophenyl)-1,3,4-thiadiazol-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-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
• PubChem CID: 160976476
• Molecular Formula: C135H130N32O9S6
• Molecular Weight: 2537.14 g/mol
• Exact Mass: 2534.90
• IUPAC Name: N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;N-[(6S)-6-[bis(2-methoxyethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;3-[[5-(4-cyanophenyl)-1,3,4-thiadiazol-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-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
• SMILES: COCCC[C@@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)nn4)c3)sc2C1.COCCN(CCOC)[C@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)nn4)c3)sc2C1.N#Cc1ccc(-c2cn(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@H](N)CC5)c3)nn2)cc1.N#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@H](N)CC5)c3)c2)cc1.N#Cc1ccc(-c2nnc(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)s2)cc1
• InChI: InChI=1S/C30H33N7O3S.C28H26N6O2S2.C28H28N6O2S.C25H22N6OS.C24H21N7OS/c1-39-14-12-36(13-15-40-2)25-10-11-26-28(17-25)41-30(32-26)33-29(38)24-5-3-4-22(16-24)19-37-20-27(34-35-37)23-8-6-21(18-31)7-9-23;29-17-18-4-6-20(7-5-18)27-33-32-25(38-27)15-19-2-1-3-21(14-19)26(35)31-28-30-23-9-8-22(16-24(23)37-28)34-10-12-36-13-11-34;1-36-13-3-5-19-9-12-24-26(15-19)37-28(30-24)31-27(35)23-6-2-4-21(14-23)17-34-18-25(32-33-34)22-10-7-20(16-29)8-11-22;26-12-16-4-6-18(7-5-16)20-13-28-31(15-20)14-17-2-1-3-19(10-17)24(32)30-25-29-22-9-8-21(27)11-23(22)33-25;25-12-15-4-6-17(7-5-15)21-14-31(30-29-21)13-16-2-1-3-18(10-16)23(32)28-24-27-20-9-8-19(26)11-22(20)33-24/h3-9,16,20,25H,10-15,17,19H2,1-2H3,(H,32,33,38);1-7,14,22H,8-13,15-16H2,(H,30,31,35);2,4,6-8,10-11,14,18-19H,3,5,9,12-13,15,17H2,1H3,(H,30,31,35);1-7,10,13,15,21H,8-9,11,14,27H2,(H,29,30,32);1-7,10,14,19H,8-9,11,13,26H2,(H,27,28,32)/t25-;22-;19-;21-;19-/m00111/s1
• InChIKey: SYYALDVWQMGKAO-HSIPXQPASA-N
• XLogP: 21.08
• TPSA: 560.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 42
• Rotatable Bonds: 37
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2537.14
LogP ≤ 5	21.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;N-[(6S)-6-[bis(2-methoxyethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;3-[[5-(4-cyanophenyl)-1,3,4-thiadiazol-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-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

The IUPAC name of N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;N-[(6S)-6-[bis(2-methoxyethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;3-[[5-(4-cyanophenyl)-1,3,4-thiadiazol-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-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 160976476) is N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;N-[(6S)-6-[bis(2-methoxyethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;3-[[5-(4-cyanophenyl)-1,3,4-thiadiazol-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-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

What is the SMILES notation for N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;N-[(6S)-6-[bis(2-methoxyethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;3-[[5-(4-cyanophenyl)-1,3,4-thiadiazol-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-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

The canonical SMILES for N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;N-[(6S)-6-[bis(2-methoxyethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;3-[[5-(4-cyanophenyl)-1,3,4-thiadiazol-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-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is COCCC[C@@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)nn4)c3)sc2C1.COCCN(CCOC)[C@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)nn4)c3)sc2C1.N#Cc1ccc(-c2cn(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@H](N)CC5)c3)nn2)cc1.N#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@H](N)CC5)c3)c2)cc1.N#Cc1ccc(-c2nnc(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)s2)cc1.

What is the InChIKey of N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;N-[(6S)-6-[bis(2-methoxyethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;3-[[5-(4-cyanophenyl)-1,3,4-thiadiazol-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-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

The InChIKey is SYYALDVWQMGKAO-HSIPXQPASA-N. The full InChI is InChI=1S/C30H33N7O3S.C28H26N6O2S2.C28H28N6O2S.C25H22N6OS.C24H21N7OS/c1-39-14-12-36(13-15-40-2)25-10-11-26-28(17-25)41-30(32-26)33-29(38)24-5-3-4-22(16-24)19-37-20-27(34-35-37)23-8-6-21(18-31)7-9-23;29-17-18-4-6-20(7-5-18)27-33-32-25(38-27)15-19-2-1-3-21(14-19)26(35)31-28-30-23-9-8-22(16-24(23)37-28)34-10-12-36-13-11-34;1-36-13-3-5-19-9-12-24-26(15-19)37-28(30-24)31-27(35)23-6-2-4-21(14-23)17-34-18-25(32-33-34)22-10-7-20(16-29)8-11-22;26-12-16-4-6-18(7-5-16)20-13-28-31(15-20)14-17-2-1-3-19(10-17)24(32)30-25-29-22-9-8-21(27)11-23(22)33-25;25-12-15-4-6-17(7-5-15)21-14-31(30-29-21)13-16-2-1-3-18(10-16)23(32)28-24-27-20-9-8-19(26)11-22(20)33-24/h3-9,16,20,25H,10-15,17,19H2,1-2H3,(H,32,33,38);1-7,14,22H,8-13,15-16H2,(H,30,31,35);2,4,6-8,10-11,14,18-19H,3,5,9,12-13,15,17H2,1H3,(H,30,31,35);1-7,10,13,15,21H,8-9,11,14,27H2,(H,29,30,32);1-7,10,14,19H,8-9,11,13,26H2,(H,27,28,32)/t25-;22-;19-;21-;19-/m00111/s1.

What are the key properties of N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;N-[(6S)-6-[bis(2-methoxyethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;3-[[5-(4-cyanophenyl)-1,3,4-thiadiazol-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-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;N-[(6S)-6-[bis(2-methoxyethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;3-[[5-(4-cyanophenyl)-1,3,4-thiadiazol-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-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 2537.14 g/mol, XLogP of 21.08, 37 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;N-[(6S)-6-[bis(2-methoxyethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;3-[[5-(4-cyanophenyl)-1,3,4-thiadiazol-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-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 160976476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).