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

C28H27FN8O2S — CID 177184618

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

6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one (PubChem CID 177184618) has the molecular formula C28H27FN8O2S and a molecular weight of 558.64 g/mol. Its IUPAC name is 6-[6-fluoro-2-(3-methylimidazol-4-yl)-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-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one
• PubChem CID: 177184618
• Molecular Formula: C28H27FN8O2S
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.20
• IUPAC Name: 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one
• SMILES: Cc1ncc(-c2cc3nc(-c4cncn4C)n(-c4cc(N5CCOCC5)c5c(c4)n(C)c(=O)n5C)c3cc2F)s1
• InChI: InChI=1S/C28H27FN8O2S/c1-16-31-14-25(40-16)18-11-20-21(12-19(18)29)37(27(32-20)24-13-30-15-33(24)2)17-9-22-26(35(4)28(38)34(22)3)23(10-17)36-5-7-39-8-6-36/h9-15H,5-8H2,1-4H3
• InChIKey: BGSRYTWMKCBXGM-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 87.93 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[6-fluoro-2-(3-methylimidazol-4-yl)-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-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one (CID 177184618) is 6-[6-fluoro-2-(3-methylimidazol-4-yl)-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-[6-fluoro-2-(3-methylimidazol-4-yl)-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-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one is Cc1ncc(-c2cc3nc(-c4cncn4C)n(-c4cc(N5CCOCC5)c5c(c4)n(C)c(=O)n5C)c3cc2F)s1.

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

The InChIKey is BGSRYTWMKCBXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN8O2S/c1-16-31-14-25(40-16)18-11-20-21(12-19(18)29)37(27(32-20)24-13-30-15-33(24)2)17-9-22-26(35(4)28(38)34(22)3)23(10-17)36-5-7-39-8-6-36/h9-15H,5-8H2,1-4H3.

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

6-[6-fluoro-2-(3-methylimidazol-4-yl)-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 558.64 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-fluoro-2-(3-methylimidazol-4-yl)-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 177184618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).