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

C25H29ClN4O2S — CID 38154600

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

N-(3-benzylsulfanylpropyl)-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide (PubChem CID 38154600) has the molecular formula C25H29ClN4O2S and a molecular weight of 485.05 g/mol. Its IUPAC name is N-(3-benzylsulfanylpropyl)-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-benzylsulfanylpropyl)-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
• PubChem CID: 38154600
• Molecular Formula: C25H29ClN4O2S
• Molecular Weight: 485.05 g/mol
• Exact Mass: 484.17
• IUPAC Name: N-(3-benzylsulfanylpropyl)-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
• SMILES: O=C(NCCCSCc1ccccc1)C1CCN(Cc2nc(-c3ccccc3Cl)no2)CC1
• InChI: InChI=1S/C25H29ClN4O2S/c26-22-10-5-4-9-21(22)24-28-23(32-29-24)17-30-14-11-20(12-15-30)25(31)27-13-6-16-33-18-19-7-2-1-3-8-19/h1-5,7-10,20H,6,11-18H2,(H,27,31)
• InChIKey: NYINUIUDUXWUEE-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.05
LogP ≤ 5	5.04
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 N-(3-benzylsulfanylpropyl)-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide?

The IUPAC name of N-(3-benzylsulfanylpropyl)-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide (CID 38154600) is N-(3-benzylsulfanylpropyl)-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide.

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

The canonical SMILES for N-(3-benzylsulfanylpropyl)-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide is O=C(NCCCSCc1ccccc1)C1CCN(Cc2nc(-c3ccccc3Cl)no2)CC1.

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

The InChIKey is NYINUIUDUXWUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2S/c26-22-10-5-4-9-21(22)24-28-23(32-29-24)17-30-14-11-20(12-15-30)25(31)27-13-6-16-33-18-19-7-2-1-3-8-19/h1-5,7-10,20H,6,11-18H2,(H,27,31).

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

N-(3-benzylsulfanylpropyl)-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide has a molecular weight of 485.05 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-benzylsulfanylpropyl)-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 38154600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).