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

C31H42N4O3 — CID 38144878

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

1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-4-carboxamide (PubChem CID 38144878) 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-(3-propan-2-yloxyphenyl)propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-4-carboxamide
• PubChem CID: 38144878
• 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-(3-propan-2-yloxyphenyl)propyl]piperidine-4-carboxamide
• SMILES: CC(C)Oc1cccc(CCCNC(=O)C2CCN(Cc3nc(-c4ccc(C(C)(C)C)cc4)no3)CC2)c1
• InChI: InChI=1S/C31H42N4O3/c1-22(2)37-27-10-6-8-23(20-27)9-7-17-32-30(36)25-15-18-35(19-16-25)21-28-33-29(34-38-28)24-11-13-26(14-12-24)31(3,4)5/h6,8,10-14,20,22,25H,7,9,15-19,21H2,1-5H3,(H,32,36)
• InChIKey: HKXGRMCISXNLHS-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• 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-(3-propan-2-yloxyphenyl)propyl]piperidine-4-carboxamide?

The IUPAC name of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-4-carboxamide (CID 38144878) is 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-4-carboxamide is CC(C)Oc1cccc(CCCNC(=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-(3-propan-2-yloxyphenyl)propyl]piperidine-4-carboxamide?

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

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

1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-4-carboxamide has a molecular weight of 518.70 g/mol, XLogP of 5.78, 10 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-(3-propan-2-yloxyphenyl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 38144878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).