1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methoxyphenyl)propyl]piperidine-4-carboxamide

C25H29BrN4O3 — CID 38147816

About 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methoxyphenyl)propyl]piperidine-4-carboxamide

1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methoxyphenyl)propyl]piperidine-4-carboxamide (PubChem CID 38147816) has the molecular formula C25H29BrN4O3 and a molecular weight of 513.44 g/mol. Its IUPAC name is 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methoxyphenyl)propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methoxyphenyl)propyl]piperidine-4-carboxamide
• PubChem CID: 38147816
• Molecular Formula: C25H29BrN4O3
• Molecular Weight: 513.44 g/mol
• Exact Mass: 512.14
• IUPAC Name: 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methoxyphenyl)propyl]piperidine-4-carboxamide
• SMILES: COc1ccc(CCCNC(=O)C2CCN(Cc3nc(-c4ccc(Br)cc4)no3)CC2)cc1
• InChI: InChI=1S/C25H29BrN4O3/c1-32-22-10-4-18(5-11-22)3-2-14-27-25(31)20-12-15-30(16-13-20)17-23-28-24(29-33-23)19-6-8-21(26)9-7-19/h4-11,20H,2-3,12-17H2,1H3,(H,27,31)
• InChIKey: JLFZPRHUNWEZII-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.44
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methoxyphenyl)propyl]piperidine-4-carboxamide?

The IUPAC name of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methoxyphenyl)propyl]piperidine-4-carboxamide (CID 38147816) is 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methoxyphenyl)propyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methoxyphenyl)propyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methoxyphenyl)propyl]piperidine-4-carboxamide is COc1ccc(CCCNC(=O)C2CCN(Cc3nc(-c4ccc(Br)cc4)no3)CC2)cc1.

What is the InChIKey of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methoxyphenyl)propyl]piperidine-4-carboxamide?

The InChIKey is JLFZPRHUNWEZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN4O3/c1-32-22-10-4-18(5-11-22)3-2-14-27-25(31)20-12-15-30(16-13-20)17-23-28-24(29-33-23)19-6-8-21(26)9-7-19/h4-11,20H,2-3,12-17H2,1H3,(H,27,31).

What are the key properties of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methoxyphenyl)propyl]piperidine-4-carboxamide?

1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methoxyphenyl)propyl]piperidine-4-carboxamide has a molecular weight of 513.44 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methoxyphenyl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 38147816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).