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

C26H31ClN4O2S — CID 43934393

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

1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide (PubChem CID 43934393) has the molecular formula C26H31ClN4O2S and a molecular weight of 499.08 g/mol. Its IUPAC name is 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide
• PubChem CID: 43934393
• Molecular Formula: C26H31ClN4O2S
• Molecular Weight: 499.08 g/mol
• Exact Mass: 498.19
• IUPAC Name: 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide
• SMILES: Cc1cccc(CSCCCNC(=O)C2CCCN(Cc3nc(-c4cccc(Cl)c4)no3)C2)c1
• InChI: InChI=1S/C26H31ClN4O2S/c1-19-6-2-7-20(14-19)18-34-13-5-11-28-26(32)22-9-4-12-31(16-22)17-24-29-25(30-33-24)21-8-3-10-23(27)15-21/h2-3,6-8,10,14-15,22H,4-5,9,11-13,16-18H2,1H3,(H,28,32)
• InChIKey: BJYSMSRGGOBYHM-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.08
LogP ≤ 5	5.35
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 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide?

The IUPAC name of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide (CID 43934393) is 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide.

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

The canonical SMILES for 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide is Cc1cccc(CSCCCNC(=O)C2CCCN(Cc3nc(-c4cccc(Cl)c4)no3)C2)c1.

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

The InChIKey is BJYSMSRGGOBYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O2S/c1-19-6-2-7-20(14-19)18-34-13-5-11-28-26(32)22-9-4-12-31(16-22)17-24-29-25(30-33-24)21-8-3-10-23(27)15-21/h2-3,6-8,10,14-15,22H,4-5,9,11-13,16-18H2,1H3,(H,28,32).

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

1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide has a molecular weight of 499.08 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 43934393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).