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

C26H30BrN5O4 — CID 43927202

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

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(3-methoxypropylcarbamoyl)phenyl]piperidine-4-carboxamide (PubChem CID 43927202) has the molecular formula C26H30BrN5O4 and a molecular weight of 556.46 g/mol. Its IUPAC name is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(3-methoxypropylcarbamoyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(3-methoxypropylcarbamoyl)phenyl]piperidine-4-carboxamide
• PubChem CID: 43927202
• Molecular Formula: C26H30BrN5O4
• Molecular Weight: 556.46 g/mol
• Exact Mass: 555.15
• IUPAC Name: 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(3-methoxypropylcarbamoyl)phenyl]piperidine-4-carboxamide
• SMILES: COCCCNC(=O)c1ccccc1NC(=O)C1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1
• InChI: InChI=1S/C26H30BrN5O4/c1-35-15-5-12-28-26(34)21-8-2-3-9-22(21)29-25(33)18-10-13-32(14-11-18)17-23-30-24(31-36-23)19-6-4-7-20(27)16-19/h2-4,6-9,16,18H,5,10-15,17H2,1H3,(H,28,34)(H,29,33)
• InChIKey: XYRPYJPABSATAX-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 109.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.46
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(3-methoxypropylcarbamoyl)phenyl]piperidine-4-carboxamide (CID 43927202) is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(3-methoxypropylcarbamoyl)phenyl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(3-methoxypropylcarbamoyl)phenyl]piperidine-4-carboxamide is COCCCNC(=O)c1ccccc1NC(=O)C1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1.

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

The InChIKey is XYRPYJPABSATAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN5O4/c1-35-15-5-12-28-26(34)21-8-2-3-9-22(21)29-25(33)18-10-13-32(14-11-18)17-23-30-24(31-36-23)19-6-4-7-20(27)16-19/h2-4,6-9,16,18H,5,10-15,17H2,1H3,(H,28,34)(H,29,33).

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

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(3-methoxypropylcarbamoyl)phenyl]piperidine-4-carboxamide has a molecular weight of 556.46 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 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-[2-(3-methoxypropylcarbamoyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 43927202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).