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

C23H19ClN4O2 — CID 16647183

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

5-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 16647183) has the molecular formula C23H19ClN4O2 and a molecular weight of 418.88 g/mol. Its IUPAC name is 5-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile
• PubChem CID: 16647183
• Molecular Formula: C23H19ClN4O2
• Molecular Weight: 418.88 g/mol
• Exact Mass: 418.12
• IUPAC Name: 5-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile
• SMILES: N#Cc1nc(/C=C/c2ccccc2)oc1N1CCN(C(=O)c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C23H19ClN4O2/c24-19-8-4-7-18(15-19)22(29)27-11-13-28(14-12-27)23-20(16-25)26-21(30-23)10-9-17-5-2-1-3-6-17/h1-10,15H,11-14H2/b10-9+
• InChIKey: IKMJUXAEMLLFAO-MDZDMXLPSA-N
• XLogP: 4.33
• TPSA: 73.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.88
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile (CID 16647183) is 5-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile.

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

The canonical SMILES for 5-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile is N#Cc1nc(/C=C/c2ccccc2)oc1N1CCN(C(=O)c2cccc(Cl)c2)CC1.

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

The InChIKey is IKMJUXAEMLLFAO-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H19ClN4O2/c24-19-8-4-7-18(15-19)22(29)27-11-13-28(14-12-27)23-20(16-25)26-21(30-23)10-9-17-5-2-1-3-6-17/h1-10,15H,11-14H2/b10-9+.

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

5-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 418.88 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 16647183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).