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

C21H18N4O2 — CID 156850924

IUPAC1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile
SMILES[H]/N=C(\c1cnco1)c1cc(OC2CCc3c2ccc(C#N)c3C)ccc1N
InChIInChI=1S/C21H18N4O2/c1-12-13(9-22)2-4-16-15(12)5-7-19(16)27-14-3-6-18(23)17(8-14)21(24)20-10-25-11-26-20/h2-4,6,8,10-11,19,24H,5,7,23H2,1H3/b24-21-
InChIKeyXIMHSNDRBCIHMN-FLFQWRMESA-N
MW358.40 g/mol
LogP3.92
Rot. Bonds4

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

1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile (PubChem CID 156850924) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile.

Molecular Properties

Compound Name1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile
PubChem CID156850924
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile
SMILES[H]/N=C(\c1cnco1)c1cc(OC2CCc3c2ccc(C#N)c3C)ccc1N
InChIInChI=1S/C21H18N4O2/c1-12-13(9-22)2-4-16-15(12)5-7-19(16)27-14-3-6-18(23)17(8-14)21(24)20-10-25-11-26-20/h2-4,6,8,10-11,19,24H,5,7,23H2,1H3/b24-21-
InChIKeyXIMHSNDRBCIHMN-FLFQWRMESA-N
XLogP3.92
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.92
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile?
The IUPAC name of 1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile (CID 156850924) is 1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile.
What is the SMILES notation for 1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile?
The canonical SMILES for 1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile is [H]/N=C(\c1cnco1)c1cc(OC2CCc3c2ccc(C#N)c3C)ccc1N.
What is the InChIKey of 1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile?
The InChIKey is XIMHSNDRBCIHMN-FLFQWRMESA-N. The full InChI is InChI=1S/C21H18N4O2/c1-12-13(9-22)2-4-16-15(12)5-7-19(16)27-14-3-6-18(23)17(8-14)21(24)20-10-25-11-26-20/h2-4,6,8,10-11,19,24H,5,7,23H2,1H3/b24-21-.
What are the key properties of 1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile?
1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile has a molecular weight of 358.40 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile is sourced from PubChem (CID 156850924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).