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

C25H29BrN4O3 — CID 43932713

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

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methylphenoxy)propan-2-yl]piperidine-3-carboxamide (PubChem CID 43932713) has the molecular formula C25H29BrN4O3 and a molecular weight of 513.44 g/mol. Its IUPAC name is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methylphenoxy)propan-2-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methylphenoxy)propan-2-yl]piperidine-3-carboxamide
• PubChem CID: 43932713
• Molecular Formula: C25H29BrN4O3
• Molecular Weight: 513.44 g/mol
• Exact Mass: 512.14
• IUPAC Name: 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methylphenoxy)propan-2-yl]piperidine-3-carboxamide
• SMILES: Cc1ccc(OCC(C)NC(=O)C2CCCN(Cc3nc(-c4cccc(Br)c4)no3)C2)cc1
• InChI: InChI=1S/C25H29BrN4O3/c1-17-8-10-22(11-9-17)32-16-18(2)27-25(31)20-6-4-12-30(14-20)15-23-28-24(29-33-23)19-5-3-7-21(26)13-19/h3,5,7-11,13,18,20H,4,6,12,14-16H2,1-2H3,(H,27,31)
• InChIKey: RLFUAYVJFMEACI-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.44
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methylphenoxy)propan-2-yl]piperidine-3-carboxamide (CID 43932713) is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methylphenoxy)propan-2-yl]piperidine-3-carboxamide.

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

The canonical SMILES for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methylphenoxy)propan-2-yl]piperidine-3-carboxamide is Cc1ccc(OCC(C)NC(=O)C2CCCN(Cc3nc(-c4cccc(Br)c4)no3)C2)cc1.

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

The InChIKey is RLFUAYVJFMEACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN4O3/c1-17-8-10-22(11-9-17)32-16-18(2)27-25(31)20-6-4-12-30(14-20)15-23-28-24(29-33-23)19-5-3-7-21(26)13-19/h3,5,7-11,13,18,20H,4,6,12,14-16H2,1-2H3,(H,27,31).

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

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methylphenoxy)propan-2-yl]piperidine-3-carboxamide has a molecular weight of 513.44 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-methylphenoxy)propan-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 43932713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).