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

C22H21N3O2 — CID 6200478

IUPAC2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile
SMILESCCOc1ccc(/C=C/c2nc(C#N)c(NC(C)c3ccccc3)o2)cc1
InChIInChI=1S/C22H21N3O2/c1-3-26-19-12-9-17(10-13-19)11-14-21-25-20(15-23)22(27-21)24-16(2)18-7-5-4-6-8-18/h4-14,16,24H,3H2,1-2H3/b14-11+
InChIKeyVXJANQWVQHNBGT-SDNWHVSQSA-N
MW359.43 g/mol
LogP5.29
Rot. Bonds7

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

2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 6200478) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile
PubChem CID6200478
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile
SMILESCCOc1ccc(/C=C/c2nc(C#N)c(NC(C)c3ccccc3)o2)cc1
InChIInChI=1S/C22H21N3O2/c1-3-26-19-12-9-17(10-13-19)11-14-21-25-20(15-23)22(27-21)24-16(2)18-7-5-4-6-8-18/h4-14,16,24H,3H2,1-2H3/b14-11+
InChIKeyVXJANQWVQHNBGT-SDNWHVSQSA-N
XLogP5.29
TPSA71.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.43
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile (CID 6200478) is 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile is CCOc1ccc(/C=C/c2nc(C#N)c(NC(C)c3ccccc3)o2)cc1.
What is the InChIKey of 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is VXJANQWVQHNBGT-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-3-26-19-12-9-17(10-13-19)11-14-21-25-20(15-23)22(27-21)24-16(2)18-7-5-4-6-8-18/h4-14,16,24H,3H2,1-2H3/b14-11+.
What are the key properties of 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile?
2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 359.43 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 6200478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).