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

C32H34BrN5O5 — CID 43927203

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

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-4-carboxamide (PubChem CID 43927203) has the molecular formula C32H34BrN5O5 and a molecular weight of 648.56 g/mol. Its IUPAC name is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-4-carboxamide
• PubChem CID: 43927203
• Molecular Formula: C32H34BrN5O5
• Molecular Weight: 648.56 g/mol
• Exact Mass: 647.17
• IUPAC Name: 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-4-carboxamide
• SMILES: COc1ccc(CCNC(=O)c2ccccc2NC(=O)C2CCN(Cc3nc(-c4cccc(Br)c4)no3)CC2)cc1OC
• InChI: InChI=1S/C32H34BrN5O5/c1-41-27-11-10-21(18-28(27)42-2)12-15-34-32(40)25-8-3-4-9-26(25)35-31(39)22-13-16-38(17-14-22)20-29-36-30(37-43-29)23-6-5-7-24(33)19-23/h3-11,18-19,22H,12-17,20H2,1-2H3,(H,34,40)(H,35,39)
• InChIKey: ILICPTUKNMTZBQ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 118.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.56
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-4-carboxamide (CID 43927203) is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-4-carboxamide is COc1ccc(CCNC(=O)c2ccccc2NC(=O)C2CCN(Cc3nc(-c4cccc(Br)c4)no3)CC2)cc1OC.

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

The InChIKey is ILICPTUKNMTZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34BrN5O5/c1-41-27-11-10-21(18-28(27)42-2)12-15-34-32(40)25-8-3-4-9-26(25)35-31(39)22-13-16-38(17-14-22)20-29-36-30(37-43-29)23-6-5-7-24(33)19-23/h3-11,18-19,22H,12-17,20H2,1-2H3,(H,34,40)(H,35,39).

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

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-4-carboxamide has a molecular weight of 648.56 g/mol, XLogP of 5.34, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 43927203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).