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

C27H33BrN4O2 — CID 43927233

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

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]piperidine-4-carboxamide (PubChem CID 43927233) has the molecular formula C27H33BrN4O2 and a molecular weight of 525.49 g/mol. Its IUPAC name is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]piperidine-4-carboxamide
• PubChem CID: 43927233
• Molecular Formula: C27H33BrN4O2
• Molecular Weight: 525.49 g/mol
• Exact Mass: 524.18
• IUPAC Name: 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]piperidine-4-carboxamide
• SMILES: CC(NC(=O)C1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C27H33BrN4O2/c1-18(19-8-10-22(11-9-19)27(2,3)4)29-26(33)20-12-14-32(15-13-20)17-24-30-25(31-34-24)21-6-5-7-23(28)16-21/h5-11,16,18,20H,12-15,17H2,1-4H3,(H,29,33)
• InChIKey: FLVYMQYGSZZMJK-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.49
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]piperidine-4-carboxamide (CID 43927233) is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]piperidine-4-carboxamide is CC(NC(=O)C1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1)c1ccc(C(C)(C)C)cc1.

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

The InChIKey is FLVYMQYGSZZMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrN4O2/c1-18(19-8-10-22(11-9-19)27(2,3)4)29-26(33)20-12-14-32(15-13-20)17-24-30-25(31-34-24)21-6-5-7-23(28)16-21/h5-11,16,18,20H,12-15,17H2,1-4H3,(H,29,33).

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

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 525.49 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 43927233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).