N-[1-(6-methyl-1H-benzimidazol-2-yl)propyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

C26H31N5O2 — CID 45182727

About N-[1-(6-methyl-1H-benzimidazol-2-yl)propyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

N-[1-(6-methyl-1H-benzimidazol-2-yl)propyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide (PubChem CID 45182727) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[1-(6-methyl-1H-benzimidazol-2-yl)propyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[1-(6-methyl-1H-benzimidazol-2-yl)propyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• PubChem CID: 45182727
• Molecular Formula: C26H31N5O2
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.25
• IUPAC Name: N-[1-(6-methyl-1H-benzimidazol-2-yl)propyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• SMILES: CCC(NC(=O)CCc1nnc(CCCCc2ccccc2)o1)c1nc2ccc(C)cc2[nH]1
• InChI: InChI=1S/C26H31N5O2/c1-3-20(26-28-21-14-13-18(2)17-22(21)29-26)27-23(32)15-16-25-31-30-24(33-25)12-8-7-11-19-9-5-4-6-10-19/h4-6,9-10,13-14,17,20H,3,7-8,11-12,15-16H2,1-2H3,(H,27,32)(H,28,29)
• InChIKey: CNBKZKUSOMDCMY-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 96.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
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-[1-(6-methyl-1H-benzimidazol-2-yl)propyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide?

The IUPAC name of N-[1-(6-methyl-1H-benzimidazol-2-yl)propyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide (CID 45182727) is N-[1-(6-methyl-1H-benzimidazol-2-yl)propyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide.

What is the SMILES notation for N-[1-(6-methyl-1H-benzimidazol-2-yl)propyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide?

The canonical SMILES for N-[1-(6-methyl-1H-benzimidazol-2-yl)propyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide is CCC(NC(=O)CCc1nnc(CCCCc2ccccc2)o1)c1nc2ccc(C)cc2[nH]1.

What is the InChIKey of N-[1-(6-methyl-1H-benzimidazol-2-yl)propyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide?

The InChIKey is CNBKZKUSOMDCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-3-20(26-28-21-14-13-18(2)17-22(21)29-26)27-23(32)15-16-25-31-30-24(33-25)12-8-7-11-19-9-5-4-6-10-19/h4-6,9-10,13-14,17,20H,3,7-8,11-12,15-16H2,1-2H3,(H,27,32)(H,28,29).

What are the key properties of N-[1-(6-methyl-1H-benzimidazol-2-yl)propyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide?

N-[1-(6-methyl-1H-benzimidazol-2-yl)propyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide has a molecular weight of 445.57 g/mol, XLogP of 5.02, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(6-methyl-1H-benzimidazol-2-yl)propyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide is sourced from PubChem (CID 45182727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).