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

C25H28Cl2N4O2S — CID 43933973

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

N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (PubChem CID 43933973) has the molecular formula C25H28Cl2N4O2S and a molecular weight of 519.50 g/mol. Its IUPAC name is N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
• PubChem CID: 43933973
• Molecular Formula: C25H28Cl2N4O2S
• Molecular Weight: 519.50 g/mol
• Exact Mass: 518.13
• IUPAC Name: N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
• SMILES: O=C(NCCCSCc1ccc(Cl)cc1)C1CCCN(Cc2nc(-c3ccccc3Cl)no2)C1
• InChI: InChI=1S/C25H28Cl2N4O2S/c26-20-10-8-18(9-11-20)17-34-14-4-12-28-25(32)19-5-3-13-31(15-19)16-23-29-24(30-33-23)21-6-1-2-7-22(21)27/h1-2,6-11,19H,3-5,12-17H2,(H,28,32)
• InChIKey: AXKZHTVJMKQCKN-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.50
LogP ≤ 5	5.70
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-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?

The IUPAC name of N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (CID 43933973) is N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-1-[[3-(2-chlorophenyl)-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-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?

The canonical SMILES for N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is O=C(NCCCSCc1ccc(Cl)cc1)C1CCCN(Cc2nc(-c3ccccc3Cl)no2)C1.

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

The InChIKey is AXKZHTVJMKQCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N4O2S/c26-20-10-8-18(9-11-20)17-34-14-4-12-28-25(32)19-5-3-13-31(15-19)16-23-29-24(30-33-23)21-6-1-2-7-22(21)27/h1-2,6-11,19H,3-5,12-17H2,(H,28,32).

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

N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide has a molecular weight of 519.50 g/mol, XLogP of 5.70, 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-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43933973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).