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

C33H37N5O5 — CID 43930071

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

N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (PubChem CID 43930071) has the molecular formula C33H37N5O5 and a molecular weight of 583.69 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
• PubChem CID: 43930071
• Molecular Formula: C33H37N5O5
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.28
• IUPAC Name: N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
• SMILES: COc1ccc(CCNC(=O)c2ccccc2NC(=O)C2CCCN(Cc3nc(-c4cccc(C)c4)no3)C2)cc1OC
• InChI: InChI=1S/C33H37N5O5/c1-22-8-6-9-24(18-22)31-36-30(43-37-31)21-38-17-7-10-25(20-38)32(39)35-27-12-5-4-11-26(27)33(40)34-16-15-23-13-14-28(41-2)29(19-23)42-3/h4-6,8-9,11-14,18-19,25H,7,10,15-17,20-21H2,1-3H3,(H,34,40)(H,35,39)
• InChIKey: IJKZYCGRSQVRDK-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 118.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (CID 43930071) is N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.

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

The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is COc1ccc(CCNC(=O)c2ccccc2NC(=O)C2CCCN(Cc3nc(-c4cccc(C)c4)no3)C2)cc1OC.

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

The InChIKey is IJKZYCGRSQVRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O5/c1-22-8-6-9-24(18-22)31-36-30(43-37-31)21-38-17-7-10-25(20-38)32(39)35-27-12-5-4-11-26(27)33(40)34-16-15-23-13-14-28(41-2)29(19-23)42-3/h4-6,8-9,11-14,18-19,25H,7,10,15-17,20-21H2,1-3H3,(H,34,40)(H,35,39).

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

N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide has a molecular weight of 583.69 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43930071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).