N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepane-2-carboxamide;hydrochloride

C26H41ClN4O2 — CID 170355364

About N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepane-2-carboxamide;hydrochloride

N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepane-2-carboxamide;hydrochloride (PubChem CID 170355364) has the molecular formula C26H41ClN4O2 and a molecular weight of 477.09 g/mol. Its IUPAC name is N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepane-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepane-2-carboxamide;hydrochloride
• PubChem CID: 170355364
• Molecular Formula: C26H41ClN4O2
• Molecular Weight: 477.09 g/mol
• Exact Mass: 476.29
• IUPAC Name: N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepane-2-carboxamide;hydrochloride
• SMILES: CCCCCCCCCCc1ccc(-c2noc(CNC(=O)C3CCCCCN3)n2)cc1.Cl
• InChI: InChI=1S/C26H40N4O2.ClH/c1-2-3-4-5-6-7-8-10-13-21-15-17-22(18-16-21)25-29-24(32-30-25)20-28-26(31)23-14-11-9-12-19-27-23;/h15-18,23,27H,2-14,19-20H2,1H3,(H,28,31);1H
• InChIKey: ZIJRIWBNGRPHEG-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 80.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.09
LogP ≤ 5	5.99
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-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepane-2-carboxamide;hydrochloride?

The IUPAC name of N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepane-2-carboxamide;hydrochloride (CID 170355364) is N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepane-2-carboxamide;hydrochloride.

What is the SMILES notation for N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepane-2-carboxamide;hydrochloride?

The canonical SMILES for N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepane-2-carboxamide;hydrochloride is CCCCCCCCCCc1ccc(-c2noc(CNC(=O)C3CCCCCN3)n2)cc1.Cl.

What is the InChIKey of N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepane-2-carboxamide;hydrochloride?

The InChIKey is ZIJRIWBNGRPHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O2.ClH/c1-2-3-4-5-6-7-8-10-13-21-15-17-22(18-16-21)25-29-24(32-30-25)20-28-26(31)23-14-11-9-12-19-27-23;/h15-18,23,27H,2-14,19-20H2,1H3,(H,28,31);1H.

What are the key properties of N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepane-2-carboxamide;hydrochloride?

N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepane-2-carboxamide;hydrochloride has a molecular weight of 477.09 g/mol, XLogP of 5.99, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepane-2-carboxamide;hydrochloride is sourced from PubChem (CID 170355364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).