5-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile

C25H23ClN4O4 — CID 16647435

About 5-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile

5-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 16647435) has the molecular formula C25H23ClN4O4 and a molecular weight of 478.94 g/mol. Its IUPAC name is 5-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
• PubChem CID: 16647435
• Molecular Formula: C25H23ClN4O4
• Molecular Weight: 478.94 g/mol
• Exact Mass: 478.14
• IUPAC Name: 5-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
• SMILES: COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccc(Cl)c4)CC3)o2)cc1OC
• InChI: InChI=1S/C25H23ClN4O4/c1-32-21-8-6-17(14-22(21)33-2)7-9-23-28-20(16-27)25(34-23)30-12-10-29(11-13-30)24(31)18-4-3-5-19(26)15-18/h3-9,14-15H,10-13H2,1-2H3/b9-7+
• InChIKey: JLHPPZUKOSJNQM-VQHVLOKHSA-N
• XLogP: 4.35
• TPSA: 91.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.94
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?

The IUPAC name of 5-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile (CID 16647435) is 5-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for 5-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?

The canonical SMILES for 5-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile is COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccc(Cl)c4)CC3)o2)cc1OC.

What is the InChIKey of 5-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?

The InChIKey is JLHPPZUKOSJNQM-VQHVLOKHSA-N. The full InChI is InChI=1S/C25H23ClN4O4/c1-32-21-8-6-17(14-22(21)33-2)7-9-23-28-20(16-27)25(34-23)30-12-10-29(11-13-30)24(31)18-4-3-5-19(26)15-18/h3-9,14-15H,10-13H2,1-2H3/b9-7+.

What are the key properties of 5-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?

5-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 478.94 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 16647435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).