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

C27H34N4O2S — CID 43930634

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

N-[3-[(4-methylphenyl)methylsulfanyl]propyl]-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (PubChem CID 43930634) has the molecular formula C27H34N4O2S and a molecular weight of 478.66 g/mol. Its IUPAC name is N-[3-[(4-methylphenyl)methylsulfanyl]propyl]-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4-methylphenyl)methylsulfanyl]propyl]-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
• PubChem CID: 43930634
• Molecular Formula: C27H34N4O2S
• Molecular Weight: 478.66 g/mol
• Exact Mass: 478.24
• IUPAC Name: N-[3-[(4-methylphenyl)methylsulfanyl]propyl]-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
• SMILES: Cc1ccc(CSCCCNC(=O)C2CCCN(Cc3nc(-c4ccc(C)cc4)no3)C2)cc1
• InChI: InChI=1S/C27H34N4O2S/c1-20-6-10-22(11-7-20)19-34-16-4-14-28-27(32)24-5-3-15-31(17-24)18-25-29-26(30-33-25)23-12-8-21(2)9-13-23/h6-13,24H,3-5,14-19H2,1-2H3,(H,28,32)
• InChIKey: UUEOLSFGPJYPTF-UHFFFAOYSA-N
• XLogP: 5.01
• 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	478.66
LogP ≤ 5	5.01
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-methylphenyl)methylsulfanyl]propyl]-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?

The IUPAC name of N-[3-[(4-methylphenyl)methylsulfanyl]propyl]-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (CID 43930634) is N-[3-[(4-methylphenyl)methylsulfanyl]propyl]-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.

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

The canonical SMILES for N-[3-[(4-methylphenyl)methylsulfanyl]propyl]-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is Cc1ccc(CSCCCNC(=O)C2CCCN(Cc3nc(-c4ccc(C)cc4)no3)C2)cc1.

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

The InChIKey is UUEOLSFGPJYPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2S/c1-20-6-10-22(11-7-20)19-34-16-4-14-28-27(32)24-5-3-15-31(17-24)18-25-29-26(30-33-25)23-12-8-21(2)9-13-23/h6-13,24H,3-5,14-19H2,1-2H3,(H,28,32).

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

N-[3-[(4-methylphenyl)methylsulfanyl]propyl]-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide has a molecular weight of 478.66 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-methylphenyl)methylsulfanyl]propyl]-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43930634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).