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

C29H28ClN5O2S — CID 146172622

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

5-chloro-2-methyl-N-[4-[[3-(2-methyl-1,3-benzothiazol-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 146172622) has the molecular formula C29H28ClN5O2S and a molecular weight of 546.10 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-[4-[[3-(2-methyl-1,3-benzothiazol-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-2-methyl-N-[4-[[3-(2-methyl-1,3-benzothiazol-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
• PubChem CID: 146172622
• Molecular Formula: C29H28ClN5O2S
• Molecular Weight: 546.10 g/mol
• Exact Mass: 545.17
• IUPAC Name: 5-chloro-2-methyl-N-[4-[[3-(2-methyl-1,3-benzothiazol-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
• SMILES: Cc1nc2cc(-n3c(=O)n(CC4CCC(NC(=O)c5cc(Cl)cnc5C)CC4)c4ccccc43)ccc2s1
• InChI: InChI=1S/C29H28ClN5O2S/c1-17-23(13-20(30)15-31-17)28(36)33-21-9-7-19(8-10-21)16-34-25-5-3-4-6-26(25)35(29(34)37)22-11-12-27-24(14-22)32-18(2)38-27/h3-6,11-15,19,21H,7-10,16H2,1-2H3,(H,33,36)
• InChIKey: JXECONBOUDWIPM-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 81.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.10
LogP ≤ 5	6.06
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-(2-methyl-1,3-benzothiazol-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

The IUPAC name of 5-chloro-2-methyl-N-[4-[[3-(2-methyl-1,3-benzothiazol-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide (CID 146172622) is 5-chloro-2-methyl-N-[4-[[3-(2-methyl-1,3-benzothiazol-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

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

The canonical SMILES for 5-chloro-2-methyl-N-[4-[[3-(2-methyl-1,3-benzothiazol-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide is Cc1nc2cc(-n3c(=O)n(CC4CCC(NC(=O)c5cc(Cl)cnc5C)CC4)c4ccccc43)ccc2s1.

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

The InChIKey is JXECONBOUDWIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O2S/c1-17-23(13-20(30)15-31-17)28(36)33-21-9-7-19(8-10-21)16-34-25-5-3-4-6-26(25)35(29(34)37)22-11-12-27-24(14-22)32-18(2)38-27/h3-6,11-15,19,21H,7-10,16H2,1-2H3,(H,33,36).

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

5-chloro-2-methyl-N-[4-[[3-(2-methyl-1,3-benzothiazol-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 546.10 g/mol, XLogP of 6.06, 5 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-(2-methyl-1,3-benzothiazol-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 146172622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).