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

C24H34BrN5O2 — CID 43932639

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

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide (PubChem CID 43932639) has the molecular formula C24H34BrN5O2 and a molecular weight of 504.47 g/mol. Its IUPAC name is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide
• PubChem CID: 43932639
• Molecular Formula: C24H34BrN5O2
• Molecular Weight: 504.47 g/mol
• Exact Mass: 503.19
• IUPAC Name: 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide
• SMILES: CC1CCN(CCCNC(=O)C2CCCN(Cc3nc(-c4cccc(Br)c4)no3)C2)CC1
• InChI: InChI=1S/C24H34BrN5O2/c1-18-8-13-29(14-9-18)12-4-10-26-24(31)20-6-3-11-30(16-20)17-22-27-23(28-32-22)19-5-2-7-21(25)15-19/h2,5,7,15,18,20H,3-4,6,8-14,16-17H2,1H3,(H,26,31)
• InChIKey: DODNUHOHMPNHRH-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 74.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.47
LogP ≤ 5	3.95
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-(4-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide?

The IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide (CID 43932639) is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide.

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

The canonical SMILES for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide is CC1CCN(CCCNC(=O)C2CCCN(Cc3nc(-c4cccc(Br)c4)no3)C2)CC1.

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

The InChIKey is DODNUHOHMPNHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34BrN5O2/c1-18-8-13-29(14-9-18)12-4-10-26-24(31)20-6-3-11-30(16-20)17-22-27-23(28-32-22)19-5-2-7-21(25)15-19/h2,5,7,15,18,20H,3-4,6,8-14,16-17H2,1H3,(H,26,31).

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

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide has a molecular weight of 504.47 g/mol, XLogP of 3.95, 8 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-(4-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 43932639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).