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

C29H31BrN4O2 — CID 43927512

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

1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-3-naphthalen-1-ylpropyl)piperidine-4-carboxamide (PubChem CID 43927512) has the molecular formula C29H31BrN4O2 and a molecular weight of 547.50 g/mol. Its IUPAC name is 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-3-naphthalen-1-ylpropyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-3-naphthalen-1-ylpropyl)piperidine-4-carboxamide
• PubChem CID: 43927512
• Molecular Formula: C29H31BrN4O2
• Molecular Weight: 547.50 g/mol
• Exact Mass: 546.16
• IUPAC Name: 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-3-naphthalen-1-ylpropyl)piperidine-4-carboxamide
• SMILES: CC(CNC(=O)C1CCN(Cc2nc(-c3ccc(Br)cc3)no2)CC1)Cc1cccc2ccccc12
• InChI: InChI=1S/C29H31BrN4O2/c1-20(17-24-7-4-6-21-5-2-3-8-26(21)24)18-31-29(35)23-13-15-34(16-14-23)19-27-32-28(33-36-27)22-9-11-25(30)12-10-22/h2-12,20,23H,13-19H2,1H3,(H,31,35)
• InChIKey: ZMFLGYCGSLZLNL-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.50
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-3-naphthalen-1-ylpropyl)piperidine-4-carboxamide (CID 43927512) is 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-3-naphthalen-1-ylpropyl)piperidine-4-carboxamide.

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

The canonical SMILES for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-3-naphthalen-1-ylpropyl)piperidine-4-carboxamide is CC(CNC(=O)C1CCN(Cc2nc(-c3ccc(Br)cc3)no2)CC1)Cc1cccc2ccccc12.

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

The InChIKey is ZMFLGYCGSLZLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN4O2/c1-20(17-24-7-4-6-21-5-2-3-8-26(21)24)18-31-29(35)23-13-15-34(16-14-23)19-27-32-28(33-36-27)22-9-11-25(30)12-10-22/h2-12,20,23H,13-19H2,1H3,(H,31,35).

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

1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-3-naphthalen-1-ylpropyl)piperidine-4-carboxamide has a molecular weight of 547.50 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-3-naphthalen-1-ylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 43927512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).