N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;tert-butyl 2-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate;tert-butyl 2-[(6R)-2-[[3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoic acid

C87H86N16O8S3 — CID 159202200

About N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;tert-butyl 2-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate;tert-butyl 2-[(6R)-2-[[3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoic acid

N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;tert-butyl 2-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate;tert-butyl 2-[(6R)-2-[[3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoic acid (PubChem CID 159202200) has the molecular formula C87H86N16O8S3 and a molecular weight of 1579.95 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;tert-butyl 2-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate;tert-butyl 2-[(6R)-2-[[3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoic acid.

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;tert-butyl 2-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate;tert-butyl 2-[(6R)-2-[[3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoic acid
• PubChem CID: 159202200
• Molecular Formula: C87H86N16O8S3
• Molecular Weight: 1579.95 g/mol
• Exact Mass: 1578.60
• 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;tert-butyl 2-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate;tert-butyl 2-[(6R)-2-[[3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoic acid
• SMILES: CC(C)(C)OC(=O)C[C@H]1CCc2nc(N)sc2C1.CC(C)(C)OC(=O)C[C@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)cn4)c3)sc2C1.N#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N)CC5)c3)c2)cc1.N#Cc1ccc(-c2cnn(Cc3cccc(C(=O)O)c3)c2)cc1
• InChI: InChI=1S/C31H31N5O3S.C25H22N6OS.C18H13N3O2.C13H20N2O2S/c1-31(2,3)39-28(37)15-21-9-12-26-27(14-21)40-30(34-26)35-29(38)24-6-4-5-22(13-24)18-36-19-25(17-33-36)23-10-7-20(16-32)8-11-23;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;19-9-13-4-6-15(7-5-13)17-10-20-21(12-17)11-14-2-1-3-16(8-14)18(22)23;1-13(2,3)17-11(16)7-8-4-5-9-10(6-8)18-12(14)15-9/h4-8,10-11,13,17,19,21H,9,12,14-15,18H2,1-3H3,(H,34,35,38);1-7,10,13,15,21H,8-9,11,14,27H2,(H,29,30,32);1-8,10,12H,11H2,(H,22,23);8H,4-7H2,1-3H3,(H2,14,15)/t2*21-;;8-/m00.0/s1
• InChIKey: KPKWLXUVOVILOX-GBGJWBMHSA-N
• XLogP: 15.74
• TPSA: 363.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1579.95
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

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;tert-butyl 2-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate;tert-butyl 2-[(6R)-2-[[3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoic acid?

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;tert-butyl 2-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate;tert-butyl 2-[(6R)-2-[[3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoic acid (CID 159202200) is N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;tert-butyl 2-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate;tert-butyl 2-[(6R)-2-[[3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoic acid.

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;tert-butyl 2-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate;tert-butyl 2-[(6R)-2-[[3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoic acid?

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;tert-butyl 2-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate;tert-butyl 2-[(6R)-2-[[3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoic acid is CC(C)(C)OC(=O)C[C@H]1CCc2nc(N)sc2C1.CC(C)(C)OC(=O)C[C@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)cn4)c3)sc2C1.N#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N)CC5)c3)c2)cc1.N#Cc1ccc(-c2cnn(Cc3cccc(C(=O)O)c3)c2)cc1.

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;tert-butyl 2-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate;tert-butyl 2-[(6R)-2-[[3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoic acid?

The InChIKey is KPKWLXUVOVILOX-GBGJWBMHSA-N. The full InChI is InChI=1S/C31H31N5O3S.C25H22N6OS.C18H13N3O2.C13H20N2O2S/c1-31(2,3)39-28(37)15-21-9-12-26-27(14-21)40-30(34-26)35-29(38)24-6-4-5-22(13-24)18-36-19-25(17-33-36)23-10-7-20(16-32)8-11-23;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;19-9-13-4-6-15(7-5-13)17-10-20-21(12-17)11-14-2-1-3-16(8-14)18(22)23;1-13(2,3)17-11(16)7-8-4-5-9-10(6-8)18-12(14)15-9/h4-8,10-11,13,17,19,21H,9,12,14-15,18H2,1-3H3,(H,34,35,38);1-7,10,13,15,21H,8-9,11,14,27H2,(H,29,30,32);1-8,10,12H,11H2,(H,22,23);8H,4-7H2,1-3H3,(H2,14,15)/t2*21-;;8-/m00.0/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;tert-butyl 2-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate;tert-butyl 2-[(6R)-2-[[3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoic acid?

N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide;tert-butyl 2-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate;tert-butyl 2-[(6R)-2-[[3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoic acid has a molecular weight of 1579.95 g/mol, XLogP of 15.74, 18 rotatable bonds, 5 hydrogen bond donors, and 24 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;tert-butyl 2-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate;tert-butyl 2-[(6R)-2-[[3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetate;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 159202200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).