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

C23H18Cl2N4O2 — CID 16647251

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

5-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 16647251) has the molecular formula C23H18Cl2N4O2 and a molecular weight of 453.33 g/mol. Its IUPAC name is 5-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile
• PubChem CID: 16647251
• Molecular Formula: C23H18Cl2N4O2
• Molecular Weight: 453.33 g/mol
• Exact Mass: 452.08
• IUPAC Name: 5-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile
• SMILES: N#Cc1nc(/C=C/c2ccc(Cl)cc2)oc1N1CCN(C(=O)c2ccccc2Cl)CC1
• InChI: InChI=1S/C23H18Cl2N4O2/c24-17-8-5-16(6-9-17)7-10-21-27-20(15-26)23(31-21)29-13-11-28(12-14-29)22(30)18-3-1-2-4-19(18)25/h1-10H,11-14H2/b10-7+
• InChIKey: TZVHSRRABVZYQC-JXMROGBWSA-N
• XLogP: 4.99
• TPSA: 73.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.33
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile (CID 16647251) is 5-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile.

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

The canonical SMILES for 5-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile is N#Cc1nc(/C=C/c2ccc(Cl)cc2)oc1N1CCN(C(=O)c2ccccc2Cl)CC1.

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

The InChIKey is TZVHSRRABVZYQC-JXMROGBWSA-N. The full InChI is InChI=1S/C23H18Cl2N4O2/c24-17-8-5-16(6-9-17)7-10-21-27-20(15-26)23(31-21)29-13-11-28(12-14-29)22(30)18-3-1-2-4-19(18)25/h1-10H,11-14H2/b10-7+.

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

5-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 453.33 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 16647251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).