4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(2-methylpropyl)benzimidazol-1-yl]piperidine-1-carboxylic acid

C27H29ClN4O2S — CID 126622715

About 4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(2-methylpropyl)benzimidazol-1-yl]piperidine-1-carboxylic acid

4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(2-methylpropyl)benzimidazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 126622715) has the molecular formula C27H29ClN4O2S and a molecular weight of 509.08 g/mol. Its IUPAC name is 4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(2-methylpropyl)benzimidazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(2-methylpropyl)benzimidazol-1-yl]piperidine-1-carboxylic acid
• PubChem CID: 126622715
• Molecular Formula: C27H29ClN4O2S
• Molecular Weight: 509.08 g/mol
• Exact Mass: 508.17
• IUPAC Name: 4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(2-methylpropyl)benzimidazol-1-yl]piperidine-1-carboxylic acid
• SMILES: CC(C)Cc1nc2ccc(C(c3ccc(Cl)cc3)c3nccs3)cc2n1C1CCN(C(=O)O)CC1
• InChI: InChI=1S/C27H29ClN4O2S/c1-17(2)15-24-30-22-8-5-19(16-23(22)32(24)21-9-12-31(13-10-21)27(33)34)25(26-29-11-14-35-26)18-3-6-20(28)7-4-18/h3-8,11,14,16-17,21,25H,9-10,12-13,15H2,1-2H3,(H,33,34)
• InChIKey: ISCCAHKGOBECQY-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 71.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.08
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(2-methylpropyl)benzimidazol-1-yl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(2-methylpropyl)benzimidazol-1-yl]piperidine-1-carboxylic acid (CID 126622715) is 4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(2-methylpropyl)benzimidazol-1-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(2-methylpropyl)benzimidazol-1-yl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(2-methylpropyl)benzimidazol-1-yl]piperidine-1-carboxylic acid is CC(C)Cc1nc2ccc(C(c3ccc(Cl)cc3)c3nccs3)cc2n1C1CCN(C(=O)O)CC1.

What is the InChIKey of 4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(2-methylpropyl)benzimidazol-1-yl]piperidine-1-carboxylic acid?

The InChIKey is ISCCAHKGOBECQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O2S/c1-17(2)15-24-30-22-8-5-19(16-23(22)32(24)21-9-12-31(13-10-21)27(33)34)25(26-29-11-14-35-26)18-3-6-20(28)7-4-18/h3-8,11,14,16-17,21,25H,9-10,12-13,15H2,1-2H3,(H,33,34).

What are the key properties of 4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(2-methylpropyl)benzimidazol-1-yl]piperidine-1-carboxylic acid?

4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(2-methylpropyl)benzimidazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 509.08 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(2-methylpropyl)benzimidazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 126622715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).