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

C23H31BrN4O2S — CID 38147532

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

1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-cyclohexylsulfanylethyl)piperidine-4-carboxamide (PubChem CID 38147532) has the molecular formula C23H31BrN4O2S and a molecular weight of 507.50 g/mol. Its IUPAC name is 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-cyclohexylsulfanylethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-cyclohexylsulfanylethyl)piperidine-4-carboxamide
• PubChem CID: 38147532
• Molecular Formula: C23H31BrN4O2S
• Molecular Weight: 507.50 g/mol
• Exact Mass: 506.14
• IUPAC Name: 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-cyclohexylsulfanylethyl)piperidine-4-carboxamide
• SMILES: O=C(NCCSC1CCCCC1)C1CCN(Cc2nc(-c3ccc(Br)cc3)no2)CC1
• InChI: InChI=1S/C23H31BrN4O2S/c24-19-8-6-17(7-9-19)22-26-21(30-27-22)16-28-13-10-18(11-14-28)23(29)25-12-15-31-20-4-2-1-3-5-20/h6-9,18,20H,1-5,10-16H2,(H,25,29)
• InChIKey: DHKXSALOGAMODL-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.50
LogP ≤ 5	4.89
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-(2-cyclohexylsulfanylethyl)piperidine-4-carboxamide?

The IUPAC name of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-cyclohexylsulfanylethyl)piperidine-4-carboxamide (CID 38147532) is 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-cyclohexylsulfanylethyl)piperidine-4-carboxamide.

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

The canonical SMILES for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-cyclohexylsulfanylethyl)piperidine-4-carboxamide is O=C(NCCSC1CCCCC1)C1CCN(Cc2nc(-c3ccc(Br)cc3)no2)CC1.

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

The InChIKey is DHKXSALOGAMODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN4O2S/c24-19-8-6-17(7-9-19)22-26-21(30-27-22)16-28-13-10-18(11-14-28)23(29)25-12-15-31-20-4-2-1-3-5-20/h6-9,18,20H,1-5,10-16H2,(H,25,29).

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

1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-cyclohexylsulfanylethyl)piperidine-4-carboxamide has a molecular weight of 507.50 g/mol, XLogP of 4.89, 8 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-(2-cyclohexylsulfanylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 38147532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).