N-[(6S)-6-[bis(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)piperazin-1-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-(4-fluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

C150H151F10N29O7S5 — CID 158477472

About N-[(6S)-6-[bis(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)piperazin-1-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-(4-fluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

N-[(6S)-6-[bis(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)piperazin-1-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-(4-fluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 158477472) has the molecular formula C150H151F10N29O7S5 and a molecular weight of 2822.37 g/mol. Its IUPAC name is N-[(6S)-6-[bis(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)piperazin-1-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-(4-fluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-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-[bis(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)piperazin-1-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-(4-fluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
• PubChem CID: 158477472
• Molecular Formula: C150H151F10N29O7S5
• Molecular Weight: 2822.37 g/mol
• Exact Mass: 2820.08
• IUPAC Name: N-[(6S)-6-[bis(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)piperazin-1-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-(4-fluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
• SMILES: N#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCC(F)CC4)CC5)c3)c2)cc1.N#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](CCCC(F)(F)F)CC5)c3)c2)cc1.N#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N(CCC(F)(F)F)CCC(F)(F)F)CC5)c3)c2)cc1.N#Cc1ccc(N2CCN(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)CC2)cc1.N#Cc1cccc(N2CCN(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)CC2)c1
• InChI: InChI=1S/C31H28F6N6OS.C30H29FN6OS.2C30H34N6O2S.C29H26F3N5OS/c32-30(33,34)10-12-42(13-11-31(35,36)37)25-8-9-26-27(15-25)45-29(40-26)41-28(44)23-3-1-2-21(14-23)18-43-19-24(17-39-43)22-6-4-20(16-38)5-7-22;31-25-10-12-36(13-11-25)26-8-9-27-28(15-26)39-30(34-27)35-29(38)23-3-1-2-21(14-23)18-37-19-24(17-33-37)22-6-4-20(16-32)5-7-22;31-20-22-3-2-6-25(18-22)35-11-9-34(10-12-35)21-23-4-1-5-24(17-23)29(37)33-30-32-27-8-7-26(19-28(27)39-30)36-13-15-38-16-14-36;31-20-22-4-6-25(7-5-22)35-12-10-34(11-13-35)21-23-2-1-3-24(18-23)29(37)33-30-32-27-9-8-26(19-28(27)39-30)36-14-16-38-17-15-36;30-29(31,32)12-2-4-19-8-11-25-26(14-19)39-28(35-25)36-27(38)23-5-1-3-21(13-23)17-37-18-24(16-34-37)22-9-6-20(15-33)7-10-22/h1-7,14,17,19,25H,8-13,15,18H2,(H,40,41,44);1-7,14,17,19,25-26H,8-13,15,18H2,(H,34,35,38);1-6,17-18,26H,7-16,19,21H2,(H,32,33,37);1-7,18,26H,8-17,19,21H2,(H,32,33,37);1,3,5-7,9-10,13,16,18-19H,2,4,8,11-12,14,17H2,(H,35,36,38)/t25-;;2*26-;19-/m0.000/s1
• InChIKey: HHCNZRAQQQYRHQ-PAPOPEAQSA-N
• XLogP: 27.29
• TPSA: 426.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 36
• Rotatable Bonds: 36
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2822.37
LogP ≤ 5	27.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-[bis(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)piperazin-1-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-(4-fluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-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-[bis(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)piperazin-1-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-(4-fluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 158477472) is N-[(6S)-6-[bis(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)piperazin-1-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-(4-fluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-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-[bis(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)piperazin-1-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-(4-fluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-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-[bis(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)piperazin-1-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-(4-fluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is N#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCC(F)CC4)CC5)c3)c2)cc1.N#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](CCCC(F)(F)F)CC5)c3)c2)cc1.N#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N(CCC(F)(F)F)CCC(F)(F)F)CC5)c3)c2)cc1.N#Cc1ccc(N2CCN(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)CC2)cc1.N#Cc1cccc(N2CCN(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)CC2)c1.

What is the InChIKey of N-[(6S)-6-[bis(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)piperazin-1-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-(4-fluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

The InChIKey is HHCNZRAQQQYRHQ-PAPOPEAQSA-N. The full InChI is InChI=1S/C31H28F6N6OS.C30H29FN6OS.2C30H34N6O2S.C29H26F3N5OS/c32-30(33,34)10-12-42(13-11-31(35,36)37)25-8-9-26-27(15-25)45-29(40-26)41-28(44)23-3-1-2-21(14-23)18-43-19-24(17-39-43)22-6-4-20(16-38)5-7-22;31-25-10-12-36(13-11-25)26-8-9-27-28(15-26)39-30(34-27)35-29(38)23-3-1-2-21(14-23)18-37-19-24(17-33-37)22-6-4-20(16-32)5-7-22;31-20-22-3-2-6-25(18-22)35-11-9-34(10-12-35)21-23-4-1-5-24(17-23)29(37)33-30-32-27-8-7-26(19-28(27)39-30)36-13-15-38-16-14-36;31-20-22-4-6-25(7-5-22)35-12-10-34(11-13-35)21-23-2-1-3-24(18-23)29(37)33-30-32-27-9-8-26(19-28(27)39-30)36-14-16-38-17-15-36;30-29(31,32)12-2-4-19-8-11-25-26(14-19)39-28(35-25)36-27(38)23-5-1-3-21(13-23)17-37-18-24(16-34-37)22-9-6-20(15-33)7-10-22/h1-7,14,17,19,25H,8-13,15,18H2,(H,40,41,44);1-7,14,17,19,25-26H,8-13,15,18H2,(H,34,35,38);1-6,17-18,26H,7-16,19,21H2,(H,32,33,37);1-7,18,26H,8-17,19,21H2,(H,32,33,37);1,3,5-7,9-10,13,16,18-19H,2,4,8,11-12,14,17H2,(H,35,36,38)/t25-;;2*26-;19-/m0.000/s1.

What are the key properties of N-[(6S)-6-[bis(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)piperazin-1-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-(4-fluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

N-[(6S)-6-[bis(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)piperazin-1-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-(4-fluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-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 2822.37 g/mol, XLogP of 27.29, 36 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-6-[bis(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)piperazin-1-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-(4-fluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-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 158477472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).