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

C28H34N4O3 — CID 38144424

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

1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-prop-2-enoxyphenyl)piperidine-4-carboxamide (PubChem CID 38144424) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-prop-2-enoxyphenyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-prop-2-enoxyphenyl)piperidine-4-carboxamide
• PubChem CID: 38144424
• Molecular Formula: C28H34N4O3
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.26
• IUPAC Name: 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-prop-2-enoxyphenyl)piperidine-4-carboxamide
• SMILES: C=CCOc1cccc(NC(=O)C2CCN(Cc3nc(-c4ccc(C(C)(C)C)cc4)no3)CC2)c1
• InChI: InChI=1S/C28H34N4O3/c1-5-17-34-24-8-6-7-23(18-24)29-27(33)21-13-15-32(16-14-21)19-25-30-26(31-35-25)20-9-11-22(12-10-20)28(2,3)4/h5-12,18,21H,1,13-17,19H2,2-4H3,(H,29,33)
• InChIKey: GBSXGGIXRPZESG-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-prop-2-enoxyphenyl)piperidine-4-carboxamide?

The IUPAC name of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-prop-2-enoxyphenyl)piperidine-4-carboxamide (CID 38144424) is 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-prop-2-enoxyphenyl)piperidine-4-carboxamide.

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

The canonical SMILES for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-prop-2-enoxyphenyl)piperidine-4-carboxamide is C=CCOc1cccc(NC(=O)C2CCN(Cc3nc(-c4ccc(C(C)(C)C)cc4)no3)CC2)c1.

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

The InChIKey is GBSXGGIXRPZESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-5-17-34-24-8-6-7-23(18-24)29-27(33)21-13-15-32(16-14-21)19-25-30-26(31-35-25)20-9-11-22(12-10-20)28(2,3)4/h5-12,18,21H,1,13-17,19H2,2-4H3,(H,29,33).

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

1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-prop-2-enoxyphenyl)piperidine-4-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 5.45, 8 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-prop-2-enoxyphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 38144424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).