6-[6-(difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-thiomorpholin-4-ylbenzimidazol-2-one

C29H28F2N8OS2 — CID 177184700

About 6-[6-(difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-thiomorpholin-4-ylbenzimidazol-2-one

6-[6-(difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-thiomorpholin-4-ylbenzimidazol-2-one (PubChem CID 177184700) has the molecular formula C29H28F2N8OS2 and a molecular weight of 606.73 g/mol. Its IUPAC name is 6-[6-(difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-thiomorpholin-4-ylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 6-[6-(difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-thiomorpholin-4-ylbenzimidazol-2-one
• PubChem CID: 177184700
• Molecular Formula: C29H28F2N8OS2
• Molecular Weight: 606.73 g/mol
• Exact Mass: 606.18
• IUPAC Name: 6-[6-(difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-thiomorpholin-4-ylbenzimidazol-2-one
• SMILES: Cc1ncc(-c2cc3nc(-c4cncn4C)n(-c4cc(N5CCSCC5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)F)s1
• InChI: InChI=1S/C29H28F2N8OS2/c1-16-33-14-25(42-16)18-11-20-21(12-19(18)27(30)31)39(28(34-20)24-13-32-15-35(24)2)17-9-22-26(37(4)29(40)36(22)3)23(10-17)38-5-7-41-8-6-38/h9-15,27H,5-8H2,1-4H3
• InChIKey: AHMKTBNQVIALSZ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 78.70 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	606.73
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[6-(difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-thiomorpholin-4-ylbenzimidazol-2-one?

The IUPAC name of 6-[6-(difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-thiomorpholin-4-ylbenzimidazol-2-one (CID 177184700) is 6-[6-(difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-thiomorpholin-4-ylbenzimidazol-2-one.

What is the SMILES notation for 6-[6-(difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-thiomorpholin-4-ylbenzimidazol-2-one?

The canonical SMILES for 6-[6-(difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-thiomorpholin-4-ylbenzimidazol-2-one is Cc1ncc(-c2cc3nc(-c4cncn4C)n(-c4cc(N5CCSCC5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)F)s1.

What is the InChIKey of 6-[6-(difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-thiomorpholin-4-ylbenzimidazol-2-one?

The InChIKey is AHMKTBNQVIALSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N8OS2/c1-16-33-14-25(42-16)18-11-20-21(12-19(18)27(30)31)39(28(34-20)24-13-32-15-35(24)2)17-9-22-26(37(4)29(40)36(22)3)23(10-17)38-5-7-41-8-6-38/h9-15,27H,5-8H2,1-4H3.

What are the key properties of 6-[6-(difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-thiomorpholin-4-ylbenzimidazol-2-one?

6-[6-(difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-thiomorpholin-4-ylbenzimidazol-2-one has a molecular weight of 606.73 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-thiomorpholin-4-ylbenzimidazol-2-one is sourced from PubChem (CID 177184700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).