5-chloro-2-methyl-N-[4-[[3-[4-(1,3-oxazol-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide

C30H28ClN5O3 — CID 146172492

About 5-chloro-2-methyl-N-[4-[[3-[4-(1,3-oxazol-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide

5-chloro-2-methyl-N-[4-[[3-[4-(1,3-oxazol-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 146172492) has the molecular formula C30H28ClN5O3 and a molecular weight of 542.04 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-[4-[[3-[4-(1,3-oxazol-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-2-methyl-N-[4-[[3-[4-(1,3-oxazol-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
• PubChem CID: 146172492
• Molecular Formula: C30H28ClN5O3
• Molecular Weight: 542.04 g/mol
• Exact Mass: 541.19
• IUPAC Name: 5-chloro-2-methyl-N-[4-[[3-[4-(1,3-oxazol-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
• SMILES: Cc1ncc(Cl)cc1C(=O)NC1CCC(Cn2c(=O)n(-c3ccc(-c4cocn4)cc3)c3ccccc32)CC1
• InChI: InChI=1S/C30H28ClN5O3/c1-19-25(14-22(31)15-32-19)29(37)34-23-10-6-20(7-11-23)16-35-27-4-2-3-5-28(27)36(30(35)38)24-12-8-21(9-13-24)26-17-39-18-33-26/h2-5,8-9,12-15,17-18,20,23H,6-7,10-11,16H2,1H3,(H,34,37)
• InChIKey: HBKXBNJFVAPRET-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 94.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.04
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-N-[4-[[3-[4-(1,3-oxazol-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

The IUPAC name of 5-chloro-2-methyl-N-[4-[[3-[4-(1,3-oxazol-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide (CID 146172492) is 5-chloro-2-methyl-N-[4-[[3-[4-(1,3-oxazol-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-chloro-2-methyl-N-[4-[[3-[4-(1,3-oxazol-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

The canonical SMILES for 5-chloro-2-methyl-N-[4-[[3-[4-(1,3-oxazol-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide is Cc1ncc(Cl)cc1C(=O)NC1CCC(Cn2c(=O)n(-c3ccc(-c4cocn4)cc3)c3ccccc32)CC1.

What is the InChIKey of 5-chloro-2-methyl-N-[4-[[3-[4-(1,3-oxazol-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

The InChIKey is HBKXBNJFVAPRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O3/c1-19-25(14-22(31)15-32-19)29(37)34-23-10-6-20(7-11-23)16-35-27-4-2-3-5-28(27)36(30(35)38)24-12-8-21(9-13-24)26-17-39-18-33-26/h2-5,8-9,12-15,17-18,20,23H,6-7,10-11,16H2,1H3,(H,34,37).

What are the key properties of 5-chloro-2-methyl-N-[4-[[3-[4-(1,3-oxazol-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

5-chloro-2-methyl-N-[4-[[3-[4-(1,3-oxazol-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 542.04 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-methyl-N-[4-[[3-[4-(1,3-oxazol-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 146172492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).