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

C24H27BrN4O2S — CID 38146040

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

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide (PubChem CID 38146040) has the molecular formula C24H27BrN4O2S and a molecular weight of 515.48 g/mol. Its IUPAC name is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide
• PubChem CID: 38146040
• Molecular Formula: C24H27BrN4O2S
• Molecular Weight: 515.48 g/mol
• Exact Mass: 514.10
• IUPAC Name: 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide
• SMILES: Cc1ccc(SCCNC(=O)C2CCN(Cc3nc(-c4cccc(Br)c4)no3)CC2)cc1
• InChI: InChI=1S/C24H27BrN4O2S/c1-17-5-7-21(8-6-17)32-14-11-26-24(30)18-9-12-29(13-10-18)16-22-27-23(28-31-22)19-3-2-4-20(25)15-19/h2-8,15,18H,9-14,16H2,1H3,(H,26,30)
• InChIKey: PCSRSUYHTSTXQV-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 71.26 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	515.48
LogP ≤ 5	4.93
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-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide?

The IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide (CID 38146040) is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide is Cc1ccc(SCCNC(=O)C2CCN(Cc3nc(-c4cccc(Br)c4)no3)CC2)cc1.

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

The InChIKey is PCSRSUYHTSTXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O2S/c1-17-5-7-21(8-6-17)32-14-11-26-24(30)18-9-12-29(13-10-18)16-22-27-23(28-31-22)19-3-2-4-20(25)15-19/h2-8,15,18H,9-14,16H2,1H3,(H,26,30).

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

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide has a molecular weight of 515.48 g/mol, XLogP of 4.93, 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-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide is sourced from PubChem (CID 38146040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).