2-[4-(2-cyclopentyloxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C28H33N7O4S — CID 59332307

About 2-[4-(2-cyclopentyloxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

2-[4-(2-cyclopentyloxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 59332307) has the molecular formula C28H33N7O4S and a molecular weight of 563.68 g/mol. Its IUPAC name is 2-[4-(2-cyclopentyloxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(2-cyclopentyloxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 59332307
• Molecular Formula: C28H33N7O4S
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.23
• IUPAC Name: 2-[4-(2-cyclopentyloxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
• SMILES: Cn1c(=O)n(-c2nc(C(=O)Nc3cnccc3N3CCNCC3)cs2)c2cccc(OCCOC3CCCC3)c21
• InChI: InChI=1S/C28H33N7O4S/c1-33-25-23(7-4-8-24(25)39-16-15-38-19-5-2-3-6-19)35(28(33)37)27-32-21(18-40-27)26(36)31-20-17-30-10-9-22(20)34-13-11-29-12-14-34/h4,7-10,17-19,29H,2-3,5-6,11-16H2,1H3,(H,31,36)
• InChIKey: JGOUVFQGDCEJPG-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 115.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyclopentyloxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[4-(2-cyclopentyloxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 59332307) is 2-[4-(2-cyclopentyloxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[4-(2-cyclopentyloxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[4-(2-cyclopentyloxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is Cn1c(=O)n(-c2nc(C(=O)Nc3cnccc3N3CCNCC3)cs2)c2cccc(OCCOC3CCCC3)c21.

What is the InChIKey of 2-[4-(2-cyclopentyloxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

The InChIKey is JGOUVFQGDCEJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O4S/c1-33-25-23(7-4-8-24(25)39-16-15-38-19-5-2-3-6-19)35(28(33)37)27-32-21(18-40-27)26(36)31-20-17-30-10-9-22(20)34-13-11-29-12-14-34/h4,7-10,17-19,29H,2-3,5-6,11-16H2,1H3,(H,31,36).

What are the key properties of 2-[4-(2-cyclopentyloxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

2-[4-(2-cyclopentyloxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 563.68 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-cyclopentyloxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59332307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).