6-[2-tert-butyl-6-chloro-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethylbenzimidazol-2-one

C30H35ClN6O2S — CID 177184652

About 6-[2-tert-butyl-6-chloro-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethylbenzimidazol-2-one

6-[2-tert-butyl-6-chloro-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethylbenzimidazol-2-one (PubChem CID 177184652) has the molecular formula C30H35ClN6O2S and a molecular weight of 579.17 g/mol. Its IUPAC name is 6-[2-tert-butyl-6-chloro-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 6-[2-tert-butyl-6-chloro-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethylbenzimidazol-2-one
• PubChem CID: 177184652
• Molecular Formula: C30H35ClN6O2S
• Molecular Weight: 579.17 g/mol
• Exact Mass: 578.22
• IUPAC Name: 6-[2-tert-butyl-6-chloro-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethylbenzimidazol-2-one
• SMILES: Cc1ncc(-c2cc3nc(C(C)(C)C)n(-c4cc(N5CCC(C)(O)CC5)c5c(c4)n(C)c(=O)n5C)c3cc2Cl)s1
• InChI: InChI=1S/C30H35ClN6O2S/c1-17-32-16-25(40-17)19-14-21-22(15-20(19)31)37(27(33-21)29(2,3)4)18-12-23-26(35(7)28(38)34(23)6)24(13-18)36-10-8-30(5,39)9-11-36/h12-16,39H,8-11H2,1-7H3
• InChIKey: UTDHLTGBWUFQCH-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 81.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.17
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[2-tert-butyl-6-chloro-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethylbenzimidazol-2-one?

The IUPAC name of 6-[2-tert-butyl-6-chloro-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethylbenzimidazol-2-one (CID 177184652) is 6-[2-tert-butyl-6-chloro-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethylbenzimidazol-2-one.

What is the SMILES notation for 6-[2-tert-butyl-6-chloro-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethylbenzimidazol-2-one?

The canonical SMILES for 6-[2-tert-butyl-6-chloro-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethylbenzimidazol-2-one is Cc1ncc(-c2cc3nc(C(C)(C)C)n(-c4cc(N5CCC(C)(O)CC5)c5c(c4)n(C)c(=O)n5C)c3cc2Cl)s1.

What is the InChIKey of 6-[2-tert-butyl-6-chloro-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethylbenzimidazol-2-one?

The InChIKey is UTDHLTGBWUFQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN6O2S/c1-17-32-16-25(40-17)19-14-21-22(15-20(19)31)37(27(33-21)29(2,3)4)18-12-23-26(35(7)28(38)34(23)6)24(13-18)36-10-8-30(5,39)9-11-36/h12-16,39H,8-11H2,1-7H3.

What are the key properties of 6-[2-tert-butyl-6-chloro-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethylbenzimidazol-2-one?

6-[2-tert-butyl-6-chloro-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethylbenzimidazol-2-one has a molecular weight of 579.17 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-tert-butyl-6-chloro-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 177184652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).