3-[1-[2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

C31H27ClN8O2S2 — CID 3633074

About 3-[1-[2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 3633074) has the molecular formula C31H27ClN8O2S2 and a molecular weight of 643.20 g/mol. Its IUPAC name is 3-[1-[2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 3633074
• Molecular Formula: C31H27ClN8O2S2
• Molecular Weight: 643.20 g/mol
• Exact Mass: 642.14
• IUPAC Name: 3-[1-[2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: Cc1ccc(Cl)cc1-n1c(SCc2nc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)cs2)nnc1-c1cccnc1
• InChI: InChI=1S/C31H27ClN8O2S2/c1-19-8-9-21(32)15-26(19)40-28(20-5-4-12-33-16-20)36-37-31(40)44-18-27-34-24(17-43-27)29(41)38-13-10-22(11-14-38)39-25-7-3-2-6-23(25)35-30(39)42/h2-9,12,15-17,22H,10-11,13-14,18H2,1H3,(H,35,42)
• InChIKey: SGFRQIKSWUAKKN-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 114.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.20
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[1-[2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 3633074) is 3-[1-[2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[1-[2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[1-[2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is Cc1ccc(Cl)cc1-n1c(SCc2nc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)cs2)nnc1-c1cccnc1.

What is the InChIKey of 3-[1-[2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is SGFRQIKSWUAKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN8O2S2/c1-19-8-9-21(32)15-26(19)40-28(20-5-4-12-33-16-20)36-37-31(40)44-18-27-34-24(17-43-27)29(41)38-13-10-22(11-14-38)39-25-7-3-2-6-23(25)35-30(39)42/h2-9,12,15-17,22H,10-11,13-14,18H2,1H3,(H,35,42).

What are the key properties of 3-[1-[2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

3-[1-[2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 643.20 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 3633074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).