[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-trimethylazanium

C14H16N3O+ — CID 66486239

IUPAC[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-trimethylazanium
SMILESCc1ccc(-c2nc(C#N)c([N+](C)(C)C)o2)cc1
InChIInChI=1S/C14H16N3O/c1-10-5-7-11(8-6-10)13-16-12(9-15)14(18-13)17(2,3)4/h5-8H,1-4H3/q+1
InChIKeyISTAPPSHZOXDOD-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.72
Rot. Bonds2

About [4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-trimethylazanium

[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-trimethylazanium (PubChem CID 66486239) has the molecular formula C14H16N3O+ and a molecular weight of 242.30 g/mol. Its IUPAC name is [4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-trimethylazanium.

Molecular Properties

Compound Name[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-trimethylazanium
PubChem CID66486239
Molecular FormulaC14H16N3O+
Molecular Weight242.30 g/mol
Exact Mass242.13
IUPAC Name[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-trimethylazanium
SMILESCc1ccc(-c2nc(C#N)c([N+](C)(C)C)o2)cc1
InChIInChI=1S/C14H16N3O/c1-10-5-7-11(8-6-10)13-16-12(9-15)14(18-13)17(2,3)4/h5-8H,1-4H3/q+1
InChIKeyISTAPPSHZOXDOD-UHFFFAOYSA-N
XLogP2.72
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

5-(Methylamino)-2-(naphthalen-1-yl)-1,3-oxazole-4-carbonitrile
CID 664510
5-(Ethylamino)-2-(naphthalen-1-yl)-1,3-oxazole-4-carbonitrile
CID 974197
2-(Naphthalen-1-yl)-5-(propylamino)-1,3-oxazole-4-carbonitrile
CID 663428
Methyl 5-morpholin-4-yl-2-phenyl-1,3-oxazole-4-carboxylate
CID 685354
2-(4-Methylphenyl)-5-[(tetrahydrofuran-2-ylmethyl)amino]-1,3-oxazole-4-carbonitrile
CID 3146502
5-Methyl-2-phenyl-4-oxazolecarboxamide
CID 100344
5-Amino-2-(4-methylphenyl)-1,3-oxazole-4-carboxamide
CID 11543063
2-(4-Methylphenyl)-5-(4-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
CID 693639
2-(2-Fluorophenyl)-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 940212
1-[4-Cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]piperidine-4-carboxamide
CID 2408550
2-Phenyl-5-(2-piperidin-1-ylethylamino)-1,3-oxazole-4-carbonitrile
CID 696134
2-(2-Fluorophenyl)-5-[(2-phenylethyl)amino]-1,3-oxazole-4-carbonitrile
CID 892559

Frequently Asked Questions

What is the IUPAC name of [4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-trimethylazanium?
The IUPAC name of [4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-trimethylazanium (CID 66486239) is [4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-trimethylazanium.
What is the SMILES notation for [4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-trimethylazanium?
The canonical SMILES for [4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-trimethylazanium is Cc1ccc(-c2nc(C#N)c([N+](C)(C)C)o2)cc1.
What is the InChIKey of [4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-trimethylazanium?
The InChIKey is ISTAPPSHZOXDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N3O/c1-10-5-7-11(8-6-10)13-16-12(9-15)14(18-13)17(2,3)4/h5-8H,1-4H3/q+1.
What are the key properties of [4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-trimethylazanium?
[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-trimethylazanium has a molecular weight of 242.30 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-trimethylazanium is sourced from PubChem (CID 66486239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).