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

C27H33BrN4O3 — CID 43932708

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

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-propoxyphenyl)propyl]piperidine-3-carboxamide (PubChem CID 43932708) has the molecular formula C27H33BrN4O3 and a molecular weight of 541.49 g/mol. Its IUPAC name is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-propoxyphenyl)propyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-propoxyphenyl)propyl]piperidine-3-carboxamide
• PubChem CID: 43932708
• Molecular Formula: C27H33BrN4O3
• Molecular Weight: 541.49 g/mol
• Exact Mass: 540.17
• IUPAC Name: 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-propoxyphenyl)propyl]piperidine-3-carboxamide
• SMILES: CCCOc1ccccc1CCCNC(=O)C1CCCN(Cc2nc(-c3cccc(Br)c3)no2)C1
• InChI: InChI=1S/C27H33BrN4O3/c1-2-16-34-24-13-4-3-8-20(24)10-6-14-29-27(33)22-11-7-15-32(18-22)19-25-30-26(31-35-25)21-9-5-12-23(28)17-21/h3-5,8-9,12-13,17,22H,2,6-7,10-11,14-16,18-19H2,1H3,(H,29,33)
• InChIKey: ZUEFEJIFNIGFFB-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.49
LogP ≤ 5	5.25
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-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-propoxyphenyl)propyl]piperidine-3-carboxamide?

The IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-propoxyphenyl)propyl]piperidine-3-carboxamide (CID 43932708) is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-propoxyphenyl)propyl]piperidine-3-carboxamide.

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

The canonical SMILES for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-propoxyphenyl)propyl]piperidine-3-carboxamide is CCCOc1ccccc1CCCNC(=O)C1CCCN(Cc2nc(-c3cccc(Br)c3)no2)C1.

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

The InChIKey is ZUEFEJIFNIGFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrN4O3/c1-2-16-34-24-13-4-3-8-20(24)10-6-14-29-27(33)22-11-7-15-32(18-22)19-25-30-26(31-35-25)21-9-5-12-23(28)17-21/h3-5,8-9,12-13,17,22H,2,6-7,10-11,14-16,18-19H2,1H3,(H,29,33).

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

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-propoxyphenyl)propyl]piperidine-3-carboxamide has a molecular weight of 541.49 g/mol, XLogP of 5.25, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-propoxyphenyl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 43932708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).