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

C20H22N4O3 — CID 16647564

IUPAC5-(4-acetylpiperazin-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
SMILESCCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(C)=O)CC3)o2)cc1
InChIInChI=1S/C20H22N4O3/c1-3-26-17-7-4-16(5-8-17)6-9-19-22-18(14-21)20(27-19)24-12-10-23(11-13-24)15(2)25/h4-9H,3,10-13H2,1-2H3/b9-6+
InChIKeyRIKNQZBJPJKPGH-RMKNXTFCSA-N
MW366.42 g/mol
LogP2.78
Rot. Bonds5

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

5-(4-acetylpiperazin-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 16647564) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 5-(4-acetylpiperazin-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-acetylpiperazin-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
PubChem CID16647564
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name5-(4-acetylpiperazin-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
SMILESCCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(C)=O)CC3)o2)cc1
InChIInChI=1S/C20H22N4O3/c1-3-26-17-7-4-16(5-8-17)6-9-19-22-18(14-21)20(27-19)24-12-10-23(11-13-24)15(2)25/h4-9H,3,10-13H2,1-2H3/b9-6+
InChIKeyRIKNQZBJPJKPGH-RMKNXTFCSA-N
XLogP2.78
TPSA82.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylpiperazin-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(4-acetylpiperazin-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile (CID 16647564) is 5-(4-acetylpiperazin-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(4-acetylpiperazin-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(4-acetylpiperazin-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile is CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(C)=O)CC3)o2)cc1.
What is the InChIKey of 5-(4-acetylpiperazin-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is RIKNQZBJPJKPGH-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-3-26-17-7-4-16(5-8-17)6-9-19-22-18(14-21)20(27-19)24-12-10-23(11-13-24)15(2)25/h4-9H,3,10-13H2,1-2H3/b9-6+.
What are the key properties of 5-(4-acetylpiperazin-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
5-(4-acetylpiperazin-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 366.42 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylpiperazin-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 16647564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).