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

C28H33N3O2S — CID 16994853

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

N-[5-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide (PubChem CID 16994853) has the molecular formula C28H33N3O2S and a molecular weight of 475.66 g/mol. Its IUPAC name is N-[5-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide
• PubChem CID: 16994853
• Molecular Formula: C28H33N3O2S
• Molecular Weight: 475.66 g/mol
• Exact Mass: 475.23
• IUPAC Name: N-[5-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide
• SMILES: Cc1cccc(OCCCn2c(CCCCCNC(=O)c3cccs3)nc3ccccc32)c1C
• InChI: InChI=1S/C28H33N3O2S/c1-21-11-8-14-25(22(21)2)33-19-10-18-31-24-13-6-5-12-23(24)30-27(31)16-4-3-7-17-29-28(32)26-15-9-20-34-26/h5-6,8-9,11-15,20H,3-4,7,10,16-19H2,1-2H3,(H,29,32)
• InChIKey: RKHOLIYOEYEWLP-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.66
LogP ≤ 5	6.33
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-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide?

The IUPAC name of N-[5-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide (CID 16994853) is N-[5-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide.

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

The canonical SMILES for N-[5-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide is Cc1cccc(OCCCn2c(CCCCCNC(=O)c3cccs3)nc3ccccc32)c1C.

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

The InChIKey is RKHOLIYOEYEWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2S/c1-21-11-8-14-25(22(21)2)33-19-10-18-31-24-13-6-5-12-23(24)30-27(31)16-4-3-7-17-29-28(32)26-15-9-20-34-26/h5-6,8-9,11-15,20H,3-4,7,10,16-19H2,1-2H3,(H,29,32).

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

N-[5-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide has a molecular weight of 475.66 g/mol, XLogP of 6.33, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide is sourced from PubChem (CID 16994853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).