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

C31H42N4O3 — CID 38145232

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

1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-propoxyphenyl)propyl]piperidine-4-carboxamide (PubChem CID 38145232) has the molecular formula C31H42N4O3 and a molecular weight of 518.70 g/mol. Its IUPAC name is 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-propoxyphenyl)propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-propoxyphenyl)propyl]piperidine-4-carboxamide
• PubChem CID: 38145232
• Molecular Formula: C31H42N4O3
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.33
• IUPAC Name: 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-propoxyphenyl)propyl]piperidine-4-carboxamide
• SMILES: CCCOc1ccccc1CCCNC(=O)C1CCN(Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)CC1
• InChI: InChI=1S/C31H42N4O3/c1-5-21-37-27-11-7-6-9-23(27)10-8-18-32-30(36)25-16-19-35(20-17-25)22-28-33-29(34-38-28)24-12-14-26(15-13-24)31(2,3)4/h6-7,9,11-15,25H,5,8,10,16-22H2,1-4H3,(H,32,36)
• InChIKey: SQNMWTLBGMVOHR-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	5.78
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-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-propoxyphenyl)propyl]piperidine-4-carboxamide?

The IUPAC name of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-propoxyphenyl)propyl]piperidine-4-carboxamide (CID 38145232) is 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-propoxyphenyl)propyl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-propoxyphenyl)propyl]piperidine-4-carboxamide is CCCOc1ccccc1CCCNC(=O)C1CCN(Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)CC1.

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

The InChIKey is SQNMWTLBGMVOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O3/c1-5-21-37-27-11-7-6-9-23(27)10-8-18-32-30(36)25-16-19-35(20-17-25)22-28-33-29(34-38-28)24-12-14-26(15-13-24)31(2,3)4/h6-7,9,11-15,25H,5,8,10,16-22H2,1-4H3,(H,32,36).

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

1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-propoxyphenyl)propyl]piperidine-4-carboxamide has a molecular weight of 518.70 g/mol, XLogP of 5.78, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-propoxyphenyl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 38145232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).