N-[5-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]pentyl]thiophene-2-carboxamide

C30H31N3O2S — CID 16994877

About N-[5-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]pentyl]thiophene-2-carboxamide

N-[5-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]pentyl]thiophene-2-carboxamide (PubChem CID 16994877) has the molecular formula C30H31N3O2S and a molecular weight of 497.66 g/mol. Its IUPAC name is N-[5-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]pentyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]pentyl]thiophene-2-carboxamide
• PubChem CID: 16994877
• Molecular Formula: C30H31N3O2S
• Molecular Weight: 497.66 g/mol
• Exact Mass: 497.21
• IUPAC Name: N-[5-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]pentyl]thiophene-2-carboxamide
• SMILES: O=C(NCCCCCc1nc2ccccc2n1CCCOc1cccc2ccccc12)c1cccs1
• InChI: InChI=1S/C30H31N3O2S/c34-30(28-17-9-22-36-28)31-19-7-1-2-18-29-32-25-14-5-6-15-26(25)33(29)20-10-21-35-27-16-8-12-23-11-3-4-13-24(23)27/h3-6,8-9,11-17,22H,1-2,7,10,18-21H2,(H,31,34)
• InChIKey: RDOOSJYXFNAGNI-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.66
LogP ≤ 5	6.86
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-naphthalen-1-yloxypropyl)benzimidazol-2-yl]pentyl]thiophene-2-carboxamide?

The IUPAC name of N-[5-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]pentyl]thiophene-2-carboxamide (CID 16994877) is N-[5-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]pentyl]thiophene-2-carboxamide.

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

The canonical SMILES for N-[5-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]pentyl]thiophene-2-carboxamide is O=C(NCCCCCc1nc2ccccc2n1CCCOc1cccc2ccccc12)c1cccs1.

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

The InChIKey is RDOOSJYXFNAGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O2S/c34-30(28-17-9-22-36-28)31-19-7-1-2-18-29-32-25-14-5-6-15-26(25)33(29)20-10-21-35-27-16-8-12-23-11-3-4-13-24(23)27/h3-6,8-9,11-17,22H,1-2,7,10,18-21H2,(H,31,34).

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

N-[5-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]pentyl]thiophene-2-carboxamide has a molecular weight of 497.66 g/mol, XLogP of 6.86, 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-naphthalen-1-yloxypropyl)benzimidazol-2-yl]pentyl]thiophene-2-carboxamide is sourced from PubChem (CID 16994877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).