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

C28H31ClN6O2S — CID 177184945

About 6-[2-tert-butyl-6-chloro-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-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-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one (PubChem CID 177184945) has the molecular formula C28H31ClN6O2S and a molecular weight of 551.12 g/mol. Its IUPAC name is 6-[2-tert-butyl-6-chloro-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-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-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one
• PubChem CID: 177184945
• Molecular Formula: C28H31ClN6O2S
• Molecular Weight: 551.12 g/mol
• Exact Mass: 550.19
• IUPAC Name: 6-[2-tert-butyl-6-chloro-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one
• SMILES: Cc1ncc(-c2cc3nc(C(C)(C)C)n(-c4cc(N5CC(C)(O)C5)c5c(c4)n(C)c(=O)n5C)c3cc2Cl)s1
• InChI: InChI=1S/C28H31ClN6O2S/c1-15-30-12-23(38-15)17-10-19-20(11-18(17)29)35(25(31-19)27(2,3)4)16-8-21-24(33(7)26(36)32(21)6)22(9-16)34-13-28(5,37)14-34/h8-12,37H,13-14H2,1-7H3
• InChIKey: GGZOPDJDTGIPIK-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 81.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.12
LogP ≤ 5	5.17
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-(3-hydroxy-3-methylazetidin-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-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one (CID 177184945) is 6-[2-tert-butyl-6-chloro-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-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-(3-hydroxy-3-methylazetidin-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-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one is Cc1ncc(-c2cc3nc(C(C)(C)C)n(-c4cc(N5CC(C)(O)C5)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-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one?

The InChIKey is GGZOPDJDTGIPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O2S/c1-15-30-12-23(38-15)17-10-19-20(11-18(17)29)35(25(31-19)27(2,3)4)16-8-21-24(33(7)26(36)32(21)6)22(9-16)34-13-28(5,37)14-34/h8-12,37H,13-14H2,1-7H3.

What are the key properties of 6-[2-tert-butyl-6-chloro-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-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-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one has a molecular weight of 551.12 g/mol, XLogP of 5.17, 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-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 177184945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).