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

C25H26N4O3 — CID 4750675

IUPAC2-[2-(4-ethoxyphenyl)ethenyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCCOc1ccc(C=Cc2nc(C#N)c(N3CCN(c4ccc(OC)cc4)CC3)o2)cc1
InChIInChI=1S/C25H26N4O3/c1-3-31-22-9-4-19(5-10-22)6-13-24-27-23(18-26)25(32-24)29-16-14-28(15-17-29)20-7-11-21(30-2)12-8-20/h4-13H,3,14-17H2,1-2H3
InChIKeyNZHQNUSXVLQRKC-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.45
Rot. Bonds7

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

2-[2-(4-ethoxyphenyl)ethenyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 4750675) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-[2-(4-ethoxyphenyl)ethenyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-ethoxyphenyl)ethenyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID4750675
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name2-[2-(4-ethoxyphenyl)ethenyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCCOc1ccc(C=Cc2nc(C#N)c(N3CCN(c4ccc(OC)cc4)CC3)o2)cc1
InChIInChI=1S/C25H26N4O3/c1-3-31-22-9-4-19(5-10-22)6-13-24-27-23(18-26)25(32-24)29-16-14-28(15-17-29)20-7-11-21(30-2)12-8-20/h4-13H,3,14-17H2,1-2H3
InChIKeyNZHQNUSXVLQRKC-UHFFFAOYSA-N
XLogP4.45
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-(azepan-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200473
5-(4-acetylpiperazin-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647564
5-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647304
5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile
CID 6200494
5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 171320932
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 16647452
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-phenylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
CID 6200373
5-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200332
5-(4-benzoylpiperazin-1-yl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647281
5-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647305
5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647312
2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[4-(3-methylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 16647290

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxyphenyl)ethenyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[2-(4-ethoxyphenyl)ethenyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 4750675) is 2-[2-(4-ethoxyphenyl)ethenyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[2-(4-ethoxyphenyl)ethenyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[2-(4-ethoxyphenyl)ethenyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile is CCOc1ccc(C=Cc2nc(C#N)c(N3CCN(c4ccc(OC)cc4)CC3)o2)cc1.
What is the InChIKey of 2-[2-(4-ethoxyphenyl)ethenyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is NZHQNUSXVLQRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-3-31-22-9-4-19(5-10-22)6-13-24-27-23(18-26)25(32-24)29-16-14-28(15-17-29)20-7-11-21(30-2)12-8-20/h4-13H,3,14-17H2,1-2H3.
What are the key properties of 2-[2-(4-ethoxyphenyl)ethenyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
2-[2-(4-ethoxyphenyl)ethenyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 430.51 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxyphenyl)ethenyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 4750675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).