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

C25H24N4O3 — CID 16647646

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

2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-[4-(2-methylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 16647646) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-[4-(2-methylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-[4-(2-methylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
• PubChem CID: 16647646
• Molecular Formula: C25H24N4O3
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.18
• IUPAC Name: 2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-[4-(2-methylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
• SMILES: COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4C)CC3)o2)c1
• InChI: InChI=1S/C25H24N4O3/c1-18-6-3-4-9-21(18)24(30)28-12-14-29(15-13-28)25-22(17-26)27-23(32-25)11-10-19-7-5-8-20(16-19)31-2/h3-11,16H,12-15H2,1-2H3/b11-10+
• InChIKey: WXOVLYZXPQIZRR-ZHACJKMWSA-N
• XLogP: 4.00
• TPSA: 82.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-[4-(2-methylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 16647646) is 2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-[4-(2-methylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

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

The canonical SMILES for 2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-[4-(2-methylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile is COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4C)CC3)o2)c1.

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

The InChIKey is WXOVLYZXPQIZRR-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-18-6-3-4-9-21(18)24(30)28-12-14-29(15-13-28)25-22(17-26)27-23(32-25)11-10-19-7-5-8-20(16-19)31-2/h3-11,16H,12-15H2,1-2H3/b11-10+.

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

2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-[4-(2-methylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 428.49 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-[4-(2-methylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 16647646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).