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

C25H27Cl3N4O2S — CID 43934821

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

N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (PubChem CID 43934821) has the molecular formula C25H27Cl3N4O2S and a molecular weight of 553.94 g/mol. Its IUPAC name is N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
• PubChem CID: 43934821
• Molecular Formula: C25H27Cl3N4O2S
• Molecular Weight: 553.94 g/mol
• Exact Mass: 552.09
• IUPAC Name: N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
• SMILES: O=C(NCCCSCc1ccc(Cl)cc1)C1CCCN(Cc2nc(-c3ccc(Cl)cc3Cl)no2)C1
• InChI: InChI=1S/C25H27Cl3N4O2S/c26-19-6-4-17(5-7-19)16-35-12-2-10-29-25(33)18-3-1-11-32(14-18)15-23-30-24(31-34-23)21-9-8-20(27)13-22(21)28/h4-9,13,18H,1-3,10-12,14-16H2,(H,29,33)
• InChIKey: OPMCWGRGPFRWHJ-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.94
LogP ≤ 5	6.35
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-[(4-chlorophenyl)methylsulfanyl]propyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?

The IUPAC name of N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (CID 43934821) is N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.

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

The canonical SMILES for N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is O=C(NCCCSCc1ccc(Cl)cc1)C1CCCN(Cc2nc(-c3ccc(Cl)cc3Cl)no2)C1.

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

The InChIKey is OPMCWGRGPFRWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl3N4O2S/c26-19-6-4-17(5-7-19)16-35-12-2-10-29-25(33)18-3-1-11-32(14-18)15-23-30-24(31-34-23)21-9-8-20(27)13-22(21)28/h4-9,13,18H,1-3,10-12,14-16H2,(H,29,33).

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

N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide has a molecular weight of 553.94 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43934821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).