2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(2-methyl-1,3-thiazol-5-yl)benzimidazole-5-carbonitrile

C29H31N7O2S — CID 177184498

About 2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(2-methyl-1,3-thiazol-5-yl)benzimidazole-5-carbonitrile

2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(2-methyl-1,3-thiazol-5-yl)benzimidazole-5-carbonitrile (PubChem CID 177184498) has the molecular formula C29H31N7O2S and a molecular weight of 541.68 g/mol. Its IUPAC name is 2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(2-methyl-1,3-thiazol-5-yl)benzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(2-methyl-1,3-thiazol-5-yl)benzimidazole-5-carbonitrile
• PubChem CID: 177184498
• Molecular Formula: C29H31N7O2S
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.23
• IUPAC Name: 2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(2-methyl-1,3-thiazol-5-yl)benzimidazole-5-carbonitrile
• SMILES: Cc1ncc(-c2cc3nc(C(C)(C)C)n(-c4cc(N5CC(C)(O)C5)c5c(c4)n(C)c(=O)n5C)c3cc2C#N)s1
• InChI: InChI=1S/C29H31N7O2S/c1-16-31-13-24(39-16)19-11-20-21(8-17(19)12-30)36(26(32-20)28(2,3)4)18-9-22-25(34(7)27(37)33(22)6)23(10-18)35-14-29(5,38)15-35/h8-11,13,38H,14-15H2,1-7H3
• InChIKey: KUOVQDSUDUFFNE-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 104.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(2-methyl-1,3-thiazol-5-yl)benzimidazole-5-carbonitrile?

The IUPAC name of 2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(2-methyl-1,3-thiazol-5-yl)benzimidazole-5-carbonitrile (CID 177184498) is 2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(2-methyl-1,3-thiazol-5-yl)benzimidazole-5-carbonitrile.

What is the SMILES notation for 2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(2-methyl-1,3-thiazol-5-yl)benzimidazole-5-carbonitrile?

The canonical SMILES for 2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(2-methyl-1,3-thiazol-5-yl)benzimidazole-5-carbonitrile is Cc1ncc(-c2cc3nc(C(C)(C)C)n(-c4cc(N5CC(C)(O)C5)c5c(c4)n(C)c(=O)n5C)c3cc2C#N)s1.

What is the InChIKey of 2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(2-methyl-1,3-thiazol-5-yl)benzimidazole-5-carbonitrile?

The InChIKey is KUOVQDSUDUFFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O2S/c1-16-31-13-24(39-16)19-11-20-21(8-17(19)12-30)36(26(32-20)28(2,3)4)18-9-22-25(34(7)27(37)33(22)6)23(10-18)35-14-29(5,38)15-35/h8-11,13,38H,14-15H2,1-7H3.

What are the key properties of 2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(2-methyl-1,3-thiazol-5-yl)benzimidazole-5-carbonitrile?

2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(2-methyl-1,3-thiazol-5-yl)benzimidazole-5-carbonitrile has a molecular weight of 541.68 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(2-methyl-1,3-thiazol-5-yl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 177184498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).