N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]thiophene-2-carboxamide

C27H29N3O3S — CID 16973835

About N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]thiophene-2-carboxamide

N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]thiophene-2-carboxamide (PubChem CID 16973835) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]thiophene-2-carboxamide
• PubChem CID: 16973835
• Molecular Formula: C27H29N3O3S
• Molecular Weight: 475.61 g/mol
• Exact Mass: 475.19
• IUPAC Name: N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]thiophene-2-carboxamide
• SMILES: C=CCc1ccc(OCCCCn2c(CNC(=O)c3cccs3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C27H29N3O3S/c1-3-9-20-13-14-23(24(18-20)32-2)33-16-7-6-15-30-22-11-5-4-10-21(22)29-26(30)19-28-27(31)25-12-8-17-34-25/h3-5,8,10-14,17-18H,1,6-7,9,15-16,19H2,2H3,(H,28,31)
• InChIKey: OBURMSDGEMFWTI-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.61
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]thiophene-2-carboxamide?

The IUPAC name of N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]thiophene-2-carboxamide (CID 16973835) is N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]thiophene-2-carboxamide?

The canonical SMILES for N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]thiophene-2-carboxamide is C=CCc1ccc(OCCCCn2c(CNC(=O)c3cccs3)nc3ccccc32)c(OC)c1.

What is the InChIKey of N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]thiophene-2-carboxamide?

The InChIKey is OBURMSDGEMFWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-3-9-20-13-14-23(24(18-20)32-2)33-16-7-6-15-30-22-11-5-4-10-21(22)29-26(30)19-28-27(31)25-12-8-17-34-25/h3-5,8,10-14,17-18H,1,6-7,9,15-16,19H2,2H3,(H,28,31).

What are the key properties of N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]thiophene-2-carboxamide?

N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]thiophene-2-carboxamide has a molecular weight of 475.61 g/mol, XLogP of 5.62, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 16973835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).