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

C88H79F12N17O4S3 — CID 161386662

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

N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]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-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3,3,3-trifluoropropanal (PubChem CID 161386662) has the molecular formula C88H79F12N17O4S3 and a molecular weight of 1762.89 g/mol. Its IUPAC name is N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]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-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3,3,3-trifluoropropanal.

Molecular Properties

• Compound Name: N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]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-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3,3,3-trifluoropropanal
• PubChem CID: 161386662
• Molecular Formula: C88H79F12N17O4S3
• Molecular Weight: 1762.89 g/mol
• Exact Mass: 1761.55
• IUPAC Name: N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]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-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3,3,3-trifluoropropanal
• SMILES: 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(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N)CC5)c3)c2)cc1.O=CCC(F)(F)F
• InChI: InChI=1S/C31H28F6N6OS.C29H26F3N5OS.C25H22N6OS.C3H3F3O/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;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;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;4-3(5,6)1-2-7/h1-7,14,17,19,25H,8-13,15,18H2,(H,40,41,44);1,3,5-7,9-10,13,16,18-19H,2,4,8,11-12,14,17H2,(H,35,36,38);1-7,10,13,15,21H,8-9,11,14,27H2,(H,29,30,32);2H,1H2/t25-;19-;21-;/m000./s1
• InChIKey: VSLBLMIWGZSFSO-WXGJTJKQSA-N
• XLogP: 19.39
• TPSA: 297.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1762.89
LogP ≤ 5	19.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]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-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3,3,3-trifluoropropanal (CID 161386662) is N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]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-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3,3,3-trifluoropropanal.

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

The canonical SMILES for N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]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-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3,3,3-trifluoropropanal is 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(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N)CC5)c3)c2)cc1.O=CCC(F)(F)F.

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

The InChIKey is VSLBLMIWGZSFSO-WXGJTJKQSA-N. The full InChI is InChI=1S/C31H28F6N6OS.C29H26F3N5OS.C25H22N6OS.C3H3F3O/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;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;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;4-3(5,6)1-2-7/h1-7,14,17,19,25H,8-13,15,18H2,(H,40,41,44);1,3,5-7,9-10,13,16,18-19H,2,4,8,11-12,14,17H2,(H,35,36,38);1-7,10,13,15,21H,8-9,11,14,27H2,(H,29,30,32);2H,1H2/t25-;19-;21-;/m000./s1.

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

N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]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-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3,3,3-trifluoropropanal has a molecular weight of 1762.89 g/mol, XLogP of 19.39, 24 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]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-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3,3,3-trifluoropropanal is sourced from PubChem (CID 161386662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).