6-[2-tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one

C30H32F3N5O2S — CID 177184501

About 6-[2-tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one

6-[2-tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one (PubChem CID 177184501) has the molecular formula C30H32F3N5O2S and a molecular weight of 583.68 g/mol. Its IUPAC name is 6-[2-tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one.

Molecular Properties

• Compound Name: 6-[2-tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one
• PubChem CID: 177184501
• Molecular Formula: C30H32F3N5O2S
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.22
• IUPAC Name: 6-[2-tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one
• SMILES: Cc1ncc(-c2cc3nc(C(C)(C)C)n(-c4cc(C5CCOCC5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)(F)F)s1
• InChI: InChI=1S/C30H32F3N5O2S/c1-16-34-15-25(41-16)20-13-22-23(14-21(20)30(31,32)33)38(27(35-22)29(2,3)4)18-11-19(17-7-9-40-10-8-17)26-24(12-18)36(5)28(39)37(26)6/h11-15,17H,7-10H2,1-6H3
• InChIKey: FBFDDUATBWHCHY-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 66.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[2-tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one?

The IUPAC name of 6-[2-tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one (CID 177184501) is 6-[2-tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one.

What is the SMILES notation for 6-[2-tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one?

The canonical SMILES for 6-[2-tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one is Cc1ncc(-c2cc3nc(C(C)(C)C)n(-c4cc(C5CCOCC5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)(F)F)s1.

What is the InChIKey of 6-[2-tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one?

The InChIKey is FBFDDUATBWHCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O2S/c1-16-34-15-25(41-16)20-13-22-23(14-21(20)30(31,32)33)38(27(35-22)29(2,3)4)18-11-19(17-7-9-40-10-8-17)26-24(12-18)36(5)28(39)37(26)6/h11-15,17H,7-10H2,1-6H3.

What are the key properties of 6-[2-tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one?

6-[2-tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one has a molecular weight of 583.68 g/mol, XLogP of 6.86, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one is sourced from PubChem (CID 177184501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).