5-amino-3-(3,4,5-triethoxyphenyl)-1,2-oxazole-4-carbonitrile

C16H19N3O4 — CID 6618836

IUPAC5-amino-3-(3,4,5-triethoxyphenyl)-1,2-oxazole-4-carbonitrile
SMILESCCOc1cc(-c2noc(N)c2C#N)cc(OCC)c1OCC
InChIInChI=1S/C16H19N3O4/c1-4-20-12-7-10(14-11(9-17)16(18)23-19-14)8-13(21-5-2)15(12)22-6-3/h7-8H,4-6,18H2,1-3H3
InChIKeyOLALEGDVRAAJRH-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.99
Rot. Bonds7

About 5-amino-3-(3,4,5-triethoxyphenyl)-1,2-oxazole-4-carbonitrile

5-amino-3-(3,4,5-triethoxyphenyl)-1,2-oxazole-4-carbonitrile (PubChem CID 6618836) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 5-amino-3-(3,4,5-triethoxyphenyl)-1,2-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(3,4,5-triethoxyphenyl)-1,2-oxazole-4-carbonitrile
PubChem CID6618836
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name5-amino-3-(3,4,5-triethoxyphenyl)-1,2-oxazole-4-carbonitrile
SMILESCCOc1cc(-c2noc(N)c2C#N)cc(OCC)c1OCC
InChIInChI=1S/C16H19N3O4/c1-4-20-12-7-10(14-11(9-17)16(18)23-19-14)8-13(21-5-2)15(12)22-6-3/h7-8H,4-6,18H2,1-3H3
InChIKeyOLALEGDVRAAJRH-UHFFFAOYSA-N
XLogP2.99
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-amino-3-(3,4,5-triethoxyphenyl)-1,2-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 5-amino-3-(3,4,5-triethoxyphenyl)-1,2-oxazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(3,4,5-triethoxyphenyl)-1,2-oxazole-4-carbonitrile (CID 6618836) is 5-amino-3-(3,4,5-triethoxyphenyl)-1,2-oxazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(3,4,5-triethoxyphenyl)-1,2-oxazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(3,4,5-triethoxyphenyl)-1,2-oxazole-4-carbonitrile is CCOc1cc(-c2noc(N)c2C#N)cc(OCC)c1OCC.
What is the InChIKey of 5-amino-3-(3,4,5-triethoxyphenyl)-1,2-oxazole-4-carbonitrile?
The InChIKey is OLALEGDVRAAJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-4-20-12-7-10(14-11(9-17)16(18)23-19-14)8-13(21-5-2)15(12)22-6-3/h7-8H,4-6,18H2,1-3H3.
What are the key properties of 5-amino-3-(3,4,5-triethoxyphenyl)-1,2-oxazole-4-carbonitrile?
5-amino-3-(3,4,5-triethoxyphenyl)-1,2-oxazole-4-carbonitrile has a molecular weight of 317.35 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(3,4,5-triethoxyphenyl)-1,2-oxazole-4-carbonitrile is sourced from PubChem (CID 6618836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).