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

C29H38N4O2S — CID 43932272

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

N-(3-benzylsulfanylpropyl)-1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (PubChem CID 43932272) has the molecular formula C29H38N4O2S and a molecular weight of 506.72 g/mol. Its IUPAC name is N-(3-benzylsulfanylpropyl)-1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-benzylsulfanylpropyl)-1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
• PubChem CID: 43932272
• Molecular Formula: C29H38N4O2S
• Molecular Weight: 506.72 g/mol
• Exact Mass: 506.27
• IUPAC Name: N-(3-benzylsulfanylpropyl)-1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
• SMILES: CC(C)(C)c1ccc(-c2noc(CN3CCCC(C(=O)NCCCSCc4ccccc4)C3)n2)cc1
• InChI: InChI=1S/C29H38N4O2S/c1-29(2,3)25-14-12-23(13-15-25)27-31-26(35-32-27)20-33-17-7-11-24(19-33)28(34)30-16-8-18-36-21-22-9-5-4-6-10-22/h4-6,9-10,12-15,24H,7-8,11,16-21H2,1-3H3,(H,30,34)
• InChIKey: MERDUBWHXZOYRB-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.72
LogP ≤ 5	5.69
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-benzylsulfanylpropyl)-1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?

The IUPAC name of N-(3-benzylsulfanylpropyl)-1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (CID 43932272) is N-(3-benzylsulfanylpropyl)-1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.

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

The canonical SMILES for N-(3-benzylsulfanylpropyl)-1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is CC(C)(C)c1ccc(-c2noc(CN3CCCC(C(=O)NCCCSCc4ccccc4)C3)n2)cc1.

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

The InChIKey is MERDUBWHXZOYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O2S/c1-29(2,3)25-14-12-23(13-15-25)27-31-26(35-32-27)20-33-17-7-11-24(19-33)28(34)30-16-8-18-36-21-22-9-5-4-6-10-22/h4-6,9-10,12-15,24H,7-8,11,16-21H2,1-3H3,(H,30,34).

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

N-(3-benzylsulfanylpropyl)-1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide has a molecular weight of 506.72 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-benzylsulfanylpropyl)-1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43932272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).