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

C24H25Cl3N4O2S — CID 43933746

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

1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide (PubChem CID 43933746) has the molecular formula C24H25Cl3N4O2S and a molecular weight of 539.92 g/mol. Its IUPAC name is 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
• PubChem CID: 43933746
• Molecular Formula: C24H25Cl3N4O2S
• Molecular Weight: 539.92 g/mol
• Exact Mass: 538.08
• IUPAC Name: 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
• SMILES: O=C(NCCSCc1ccc(Cl)c(Cl)c1)C1CCCN(Cc2nc(-c3ccccc3Cl)no2)C1
• InChI: InChI=1S/C24H25Cl3N4O2S/c25-19-6-2-1-5-18(19)23-29-22(33-30-23)14-31-10-3-4-17(13-31)24(32)28-9-11-34-15-16-7-8-20(26)21(27)12-16/h1-2,5-8,12,17H,3-4,9-11,13-15H2,(H,28,32)
• InChIKey: OYIWDQPTKKUZOX-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.92
LogP ≤ 5	5.96
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-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide?

The IUPAC name of 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide (CID 43933746) is 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide.

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

The canonical SMILES for 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide is O=C(NCCSCc1ccc(Cl)c(Cl)c1)C1CCCN(Cc2nc(-c3ccccc3Cl)no2)C1.

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

The InChIKey is OYIWDQPTKKUZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl3N4O2S/c25-19-6-2-1-5-18(19)23-29-22(33-30-23)14-31-10-3-4-17(13-31)24(32)28-9-11-34-15-16-7-8-20(26)21(27)12-16/h1-2,5-8,12,17H,3-4,9-11,13-15H2,(H,28,32).

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

1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide has a molecular weight of 539.92 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 43933746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).