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

C28H27BrN6O3 — CID 43932561

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

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide (PubChem CID 43932561) has the molecular formula C28H27BrN6O3 and a molecular weight of 575.47 g/mol. Its IUPAC name is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide
• PubChem CID: 43932561
• Molecular Formula: C28H27BrN6O3
• Molecular Weight: 575.47 g/mol
• Exact Mass: 574.13
• IUPAC Name: 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide
• SMILES: O=C(NCc1cccnc1)c1ccccc1NC(=O)C1CCCN(Cc2nc(-c3cccc(Br)c3)no2)C1
• InChI: InChI=1S/C28H27BrN6O3/c29-22-9-3-7-20(14-22)26-33-25(38-34-26)18-35-13-5-8-21(17-35)27(36)32-24-11-2-1-10-23(24)28(37)31-16-19-6-4-12-30-15-19/h1-4,6-7,9-12,14-15,21H,5,8,13,16-18H2,(H,31,37)(H,32,36)
• InChIKey: VZFCAYDAXQDALO-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 113.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.47
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
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-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide?

The IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide (CID 43932561) is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide.

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

The canonical SMILES for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide is O=C(NCc1cccnc1)c1ccccc1NC(=O)C1CCCN(Cc2nc(-c3cccc(Br)c3)no2)C1.

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

The InChIKey is VZFCAYDAXQDALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN6O3/c29-22-9-3-7-20(14-22)26-33-25(38-34-26)18-35-13-5-8-21(17-35)27(36)32-24-11-2-1-10-23(24)28(37)31-16-19-6-4-12-30-15-19/h1-4,6-7,9-12,14-15,21H,5,8,13,16-18H2,(H,31,37)(H,32,36).

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

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide has a molecular weight of 575.47 g/mol, XLogP of 4.67, 8 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-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 43932561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).