3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-[methyl(3,3,3-trifluoropropyl)amino]-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;formaldehyde

C59H55F6N11O3S2 — CID 159091647

About 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-[methyl(3,3,3-trifluoropropyl)amino]-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;formaldehyde

3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-[methyl(3,3,3-trifluoropropyl)amino]-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;formaldehyde (PubChem CID 159091647) has the molecular formula C59H55F6N11O3S2 and a molecular weight of 1144.28 g/mol. Its IUPAC name is 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-[methyl(3,3,3-trifluoropropyl)amino]-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;formaldehyde.

Molecular Properties

• Compound Name: 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-[methyl(3,3,3-trifluoropropyl)amino]-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;formaldehyde
• PubChem CID: 159091647
• Molecular Formula: C59H55F6N11O3S2
• Molecular Weight: 1144.28 g/mol
• Exact Mass: 1143.38
• IUPAC Name: 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-[methyl(3,3,3-trifluoropropyl)amino]-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;formaldehyde
• SMILES: C=O.CN(CCC(F)(F)F)[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](CCCC(F)(F)F)CC5)c3)c2)cc1
• InChI: InChI=1S/C29H27F3N6OS.C29H26F3N5OS.CH2O/c1-37(12-11-29(30,31)32)24-9-10-25-26(14-24)40-28(35-25)36-27(39)22-4-2-3-20(13-22)17-38-18-23(16-34-38)21-7-5-19(15-33)6-8-21;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;1-2/h2-8,13,16,18,24H,9-12,14,17H2,1H3,(H,35,36,39);1,3,5-7,9-10,13,16,18-19H,2,4,8,11-12,14,17H2,(H,35,36,38);1H2/t24-;19-;/m00./s1
• InChIKey: KCDHPOQYEZIFSJ-QTWHCWJDSA-N
• XLogP: 12.75
• TPSA: 187.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.28
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-[methyl(3,3,3-trifluoropropyl)amino]-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;formaldehyde?

The IUPAC name of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-[methyl(3,3,3-trifluoropropyl)amino]-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;formaldehyde (CID 159091647) is 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-[methyl(3,3,3-trifluoropropyl)amino]-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;formaldehyde.

What is the SMILES notation for 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-[methyl(3,3,3-trifluoropropyl)amino]-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;formaldehyde?

The canonical SMILES for 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-[methyl(3,3,3-trifluoropropyl)amino]-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;formaldehyde is C=O.CN(CCC(F)(F)F)[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](CCCC(F)(F)F)CC5)c3)c2)cc1.

What is the InChIKey of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-[methyl(3,3,3-trifluoropropyl)amino]-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;formaldehyde?

The InChIKey is KCDHPOQYEZIFSJ-QTWHCWJDSA-N. The full InChI is InChI=1S/C29H27F3N6OS.C29H26F3N5OS.CH2O/c1-37(12-11-29(30,31)32)24-9-10-25-26(14-24)40-28(35-25)36-27(39)22-4-2-3-20(13-22)17-38-18-23(16-34-38)21-7-5-19(15-33)6-8-21;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;1-2/h2-8,13,16,18,24H,9-12,14,17H2,1H3,(H,35,36,39);1,3,5-7,9-10,13,16,18-19H,2,4,8,11-12,14,17H2,(H,35,36,38);1H2/t24-;19-;/m00./s1.

What are the key properties of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-[methyl(3,3,3-trifluoropropyl)amino]-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;formaldehyde?

3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-[methyl(3,3,3-trifluoropropyl)amino]-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;formaldehyde has a molecular weight of 1144.28 g/mol, XLogP of 12.75, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-[methyl(3,3,3-trifluoropropyl)amino]-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;formaldehyde is sourced from PubChem (CID 159091647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).