N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide

C24H25Cl2FN4O2S — CID 38151871

About N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide

N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide (PubChem CID 38151871) has the molecular formula C24H25Cl2FN4O2S and a molecular weight of 523.46 g/mol. Its IUPAC name is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
• PubChem CID: 38151871
• Molecular Formula: C24H25Cl2FN4O2S
• Molecular Weight: 523.46 g/mol
• Exact Mass: 522.11
• IUPAC Name: N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
• SMILES: O=C(NCCSCc1c(Cl)cccc1Cl)C1CCN(Cc2nc(-c3ccc(F)cc3)no2)CC1
• InChI: InChI=1S/C24H25Cl2FN4O2S/c25-20-2-1-3-21(26)19(20)15-34-13-10-28-24(32)17-8-11-31(12-9-17)14-22-29-23(30-33-22)16-4-6-18(27)7-5-16/h1-7,17H,8-15H2,(H,28,32)
• InChIKey: AVHXWUWBOBZGBT-UHFFFAOYSA-N
• XLogP: 5.44
• 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	523.46
LogP ≤ 5	5.44
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-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide?

The IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide (CID 38151871) is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide?

The canonical SMILES for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide is O=C(NCCSCc1c(Cl)cccc1Cl)C1CCN(Cc2nc(-c3ccc(F)cc3)no2)CC1.

What is the InChIKey of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide?

The InChIKey is AVHXWUWBOBZGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2FN4O2S/c25-20-2-1-3-21(26)19(20)15-34-13-10-28-24(32)17-8-11-31(12-9-17)14-22-29-23(30-33-22)16-4-6-18(27)7-5-16/h1-7,17H,8-15H2,(H,28,32).

What are the key properties of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide?

N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide has a molecular weight of 523.46 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 38151871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).