3-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-4-carbonitrile

C20H16N4O2 — CID 156850725

IUPAC3-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-4-carbonitrile
SMILES[H]/N=C(\c1cnco1)c1cc(OC2CCc3cccc(C#N)c32)ccc1N
InChIInChI=1S/C20H16N4O2/c21-9-13-3-1-2-12-4-7-17(19(12)13)26-14-5-6-16(22)15(8-14)20(23)18-10-24-11-25-18/h1-3,5-6,8,10-11,17,23H,4,7,22H2/b23-20-
InChIKeyJACBFKUSJGKDCA-ATJXCDBQSA-N
MW344.37 g/mol
LogP3.61
Rot. Bonds4

About 3-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-4-carbonitrile

3-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-4-carbonitrile (PubChem CID 156850725) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-4-carbonitrile.

Molecular Properties

Compound Name3-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-4-carbonitrile
PubChem CID156850725
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name3-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-4-carbonitrile
SMILES[H]/N=C(\c1cnco1)c1cc(OC2CCc3cccc(C#N)c32)ccc1N
InChIInChI=1S/C20H16N4O2/c21-9-13-3-1-2-12-4-7-17(19(12)13)26-14-5-6-16(22)15(8-14)20(23)18-10-24-11-25-18/h1-3,5-6,8,10-11,17,23H,4,7,22H2/b23-20-
InChIKeyJACBFKUSJGKDCA-ATJXCDBQSA-N
XLogP3.61
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-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 3-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-4-carbonitrile?
The IUPAC name of 3-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-4-carbonitrile (CID 156850725) is 3-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-4-carbonitrile.
What is the SMILES notation for 3-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-4-carbonitrile?
The canonical SMILES for 3-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-4-carbonitrile is [H]/N=C(\c1cnco1)c1cc(OC2CCc3cccc(C#N)c32)ccc1N.
What is the InChIKey of 3-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-4-carbonitrile?
The InChIKey is JACBFKUSJGKDCA-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H16N4O2/c21-9-13-3-1-2-12-4-7-17(19(12)13)26-14-5-6-16(22)15(8-14)20(23)18-10-24-11-25-18/h1-3,5-6,8,10-11,17,23H,4,7,22H2/b23-20-.
What are the key properties of 3-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-4-carbonitrile?
3-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-4-carbonitrile has a molecular weight of 344.37 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-4-carbonitrile is sourced from PubChem (CID 156850725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).