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

C31H28N8O2S2 — CID 42771921

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

3-[1-[2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 42771921) has the molecular formula C31H28N8O2S2 and a molecular weight of 608.75 g/mol. Its IUPAC name is 3-[1-[2-[[4-(2-methylphenyl)-5-pyridin-4-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-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 42771921
• Molecular Formula: C31H28N8O2S2
• Molecular Weight: 608.75 g/mol
• Exact Mass: 608.18
• IUPAC Name: 3-[1-[2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: Cc1ccccc1-n1c(SCc2nc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)cs2)nnc1-c1ccncc1
• InChI: InChI=1S/C31H28N8O2S2/c1-20-6-2-4-8-25(20)39-28(21-10-14-32-15-11-21)35-36-31(39)43-19-27-33-24(18-42-27)29(40)37-16-12-22(13-17-37)38-26-9-5-3-7-23(26)34-30(38)41/h2-11,14-15,18,22H,12-13,16-17,19H2,1H3,(H,34,41)
• InChIKey: ZERCLNSVOGKYIO-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 114.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.75
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[[4-(2-methylphenyl)-5-pyridin-4-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-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 42771921) is 3-[1-[2-[[4-(2-methylphenyl)-5-pyridin-4-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-(2-methylphenyl)-5-pyridin-4-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-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is Cc1ccccc1-n1c(SCc2nc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)cs2)nnc1-c1ccncc1.

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

The InChIKey is ZERCLNSVOGKYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N8O2S2/c1-20-6-2-4-8-25(20)39-28(21-10-14-32-15-11-21)35-36-31(39)43-19-27-33-24(18-42-27)29(40)37-16-12-22(13-17-37)38-26-9-5-3-7-23(26)34-30(38)41/h2-11,14-15,18,22H,12-13,16-17,19H2,1H3,(H,34,41).

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

3-[1-[2-[[4-(2-methylphenyl)-5-pyridin-4-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 608.75 g/mol, XLogP of 5.51, 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-(2-methylphenyl)-5-pyridin-4-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 42771921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).