1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide

C27H36N4O3S — CID 38145180

About 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide

1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide (PubChem CID 38145180) has the molecular formula C27H36N4O3S and a molecular weight of 496.68 g/mol. Its IUPAC name is 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide
• PubChem CID: 38145180
• Molecular Formula: C27H36N4O3S
• Molecular Weight: 496.68 g/mol
• Exact Mass: 496.25
• IUPAC Name: 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide
• SMILES: CC(C)(C)c1ccc(-c2noc(CN3CCC(C(=O)NCCCSCc4ccco4)CC3)n2)cc1
• InChI: InChI=1S/C27H36N4O3S/c1-27(2,3)22-9-7-20(8-10-22)25-29-24(34-30-25)18-31-14-11-21(12-15-31)26(32)28-13-5-17-35-19-23-6-4-16-33-23/h4,6-10,16,21H,5,11-15,17-19H2,1-3H3,(H,28,32)
• InChIKey: VRMFURZEQDIINA-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 84.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.68
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide?

The IUPAC name of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide (CID 38145180) is 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide is CC(C)(C)c1ccc(-c2noc(CN3CCC(C(=O)NCCCSCc4ccco4)CC3)n2)cc1.

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

The InChIKey is VRMFURZEQDIINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3S/c1-27(2,3)22-9-7-20(8-10-22)25-29-24(34-30-25)18-31-14-11-21(12-15-31)26(32)28-13-5-17-35-19-23-6-4-16-33-23/h4,6-10,16,21H,5,11-15,17-19H2,1-3H3,(H,28,32).

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

1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide has a molecular weight of 496.68 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 38145180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).