N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide

C29H34ClN3O2S — CID 16994935

About N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide

N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide (PubChem CID 16994935) has the molecular formula C29H34ClN3O2S and a molecular weight of 524.13 g/mol. Its IUPAC name is N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide
• PubChem CID: 16994935
• Molecular Formula: C29H34ClN3O2S
• Molecular Weight: 524.13 g/mol
• Exact Mass: 523.21
• IUPAC Name: N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide
• SMILES: Cc1cc(OCCCCn2c(CCCCCNC(=O)c3cccs3)nc3ccccc32)cc(C)c1Cl
• InChI: InChI=1S/C29H34ClN3O2S/c1-21-19-23(20-22(2)28(21)30)35-17-9-8-16-33-25-12-6-5-11-24(25)32-27(33)14-4-3-7-15-31-29(34)26-13-10-18-36-26/h5-6,10-13,18-20H,3-4,7-9,14-17H2,1-2H3,(H,31,34)
• InChIKey: XNUNMWSTAGASCL-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.13
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide?

The IUPAC name of N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide (CID 16994935) is N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide?

The canonical SMILES for N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide is Cc1cc(OCCCCn2c(CCCCCNC(=O)c3cccs3)nc3ccccc32)cc(C)c1Cl.

What is the InChIKey of N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide?

The InChIKey is XNUNMWSTAGASCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O2S/c1-21-19-23(20-22(2)28(21)30)35-17-9-8-16-33-25-12-6-5-11-24(25)32-27(33)14-4-3-7-15-31-29(34)26-13-10-18-36-26/h5-6,10-13,18-20H,3-4,7-9,14-17H2,1-2H3,(H,31,34).

What are the key properties of N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide?

N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide has a molecular weight of 524.13 g/mol, XLogP of 7.37, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide is sourced from PubChem (CID 16994935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).