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

C29H32F2N6O2S — CID 177184742

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

6-[2-tert-butyl-6-(difluoromethyl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one (PubChem CID 177184742) has the molecular formula C29H32F2N6O2S and a molecular weight of 566.68 g/mol. Its IUPAC name is 6-[2-tert-butyl-6-(difluoromethyl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 6-[2-tert-butyl-6-(difluoromethyl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one
• PubChem CID: 177184742
• Molecular Formula: C29H32F2N6O2S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.23
• IUPAC Name: 6-[2-tert-butyl-6-(difluoromethyl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one
• SMILES: Cc1ncc(-c2cc3nc(C(C)(C)C)n(-c4cc(N5CCOCC5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)F)s1
• InChI: InChI=1S/C29H32F2N6O2S/c1-16-32-15-24(40-16)18-13-20-21(14-19(18)26(30)31)37(27(33-20)29(2,3)4)17-11-22-25(35(6)28(38)34(22)5)23(12-17)36-7-9-39-10-8-36/h11-15,26H,7-10H2,1-6H3
• InChIKey: NQBCMQKNEQZJAN-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 70.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[2-tert-butyl-6-(difluoromethyl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one (CID 177184742) is 6-[2-tert-butyl-6-(difluoromethyl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one.

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

The canonical SMILES for 6-[2-tert-butyl-6-(difluoromethyl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one is Cc1ncc(-c2cc3nc(C(C)(C)C)n(-c4cc(N5CCOCC5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)F)s1.

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

The InChIKey is NQBCMQKNEQZJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O2S/c1-16-32-15-24(40-16)18-13-20-21(14-19(18)26(30)31)37(27(33-20)29(2,3)4)17-11-22-25(35(6)28(38)34(22)5)23(12-17)36-7-9-39-10-8-36/h11-15,26H,7-10H2,1-6H3.

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

6-[2-tert-butyl-6-(difluoromethyl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one has a molecular weight of 566.68 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-tert-butyl-6-(difluoromethyl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one is sourced from PubChem (CID 177184742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).