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

C26H31BrN4O4 — CID 43927228

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

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(3,4-diethoxyphenyl)methyl]piperidine-4-carboxamide (PubChem CID 43927228) has the molecular formula C26H31BrN4O4 and a molecular weight of 543.46 g/mol. Its IUPAC name is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(3,4-diethoxyphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(3,4-diethoxyphenyl)methyl]piperidine-4-carboxamide
• PubChem CID: 43927228
• Molecular Formula: C26H31BrN4O4
• Molecular Weight: 543.46 g/mol
• Exact Mass: 542.15
• IUPAC Name: 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(3,4-diethoxyphenyl)methyl]piperidine-4-carboxamide
• SMILES: CCOc1ccc(CNC(=O)C2CCN(Cc3nc(-c4cccc(Br)c4)no3)CC2)cc1OCC
• InChI: InChI=1S/C26H31BrN4O4/c1-3-33-22-9-8-18(14-23(22)34-4-2)16-28-26(32)19-10-12-31(13-11-19)17-24-29-25(30-35-24)20-6-5-7-21(27)15-20/h5-9,14-15,19H,3-4,10-13,16-17H2,1-2H3,(H,28,32)
• InChIKey: KOEZTOWYQGZUNE-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 89.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.46
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(3,4-diethoxyphenyl)methyl]piperidine-4-carboxamide (CID 43927228) is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(3,4-diethoxyphenyl)methyl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(3,4-diethoxyphenyl)methyl]piperidine-4-carboxamide is CCOc1ccc(CNC(=O)C2CCN(Cc3nc(-c4cccc(Br)c4)no3)CC2)cc1OCC.

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

The InChIKey is KOEZTOWYQGZUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN4O4/c1-3-33-22-9-8-18(14-23(22)34-4-2)16-28-26(32)19-10-12-31(13-11-19)17-24-29-25(30-35-24)20-6-5-7-21(27)15-20/h5-9,14-15,19H,3-4,10-13,16-17H2,1-2H3,(H,28,32).

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

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(3,4-diethoxyphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 543.46 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(3,4-diethoxyphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 43927228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).