2-(4-tert-butylphenyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile

C21H21N3O2 — CID 18822695

IUPAC2-(4-tert-butylphenyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(Nc2oc(-c3ccc(C(C)(C)C)cc3)nc2C#N)cc1
InChIInChI=1S/C21H21N3O2/c1-21(2,3)15-7-5-14(6-8-15)19-24-18(13-22)20(26-19)23-16-9-11-17(25-4)12-10-16/h5-12,23H,1-4H3
InChIKeyAMCMECVGXVAILU-UHFFFAOYSA-N
MW347.42 g/mol
LogP5.26
Rot. Bonds4

About 2-(4-tert-butylphenyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile

2-(4-tert-butylphenyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile (PubChem CID 18822695) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile
PubChem CID18822695
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name2-(4-tert-butylphenyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(Nc2oc(-c3ccc(C(C)(C)C)cc3)nc2C#N)cc1
InChIInChI=1S/C21H21N3O2/c1-21(2,3)15-7-5-14(6-8-15)19-24-18(13-22)20(26-19)23-16-9-11-17(25-4)12-10-16/h5-12,23H,1-4H3
InChIKeyAMCMECVGXVAILU-UHFFFAOYSA-N
XLogP5.26
TPSA71.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.42
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyphenyl)-5-(4-methylanilino)-1,3-oxazole-4-carbonitrile
CID 23736098
5-(4-ethoxyanilino)-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 892137
2-(4-tert-butylphenyl)-5-(methylamino)-1,3-oxazole-4-carbonitrile
CID 18822696
5-(1,3-benzodioxol-5-ylamino)-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 2372875
2-(3,4-dimethoxyphenyl)-5-(4-ethoxyanilino)-1,3-oxazole-4-carbonitrile
CID 18822660
2-(4-methoxyphenyl)-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
CID 2941177
5-(4-ethoxyanilino)-2-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 18822730
2-(4-methoxyphenyl)-5-(pyridin-4-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 17012723
5-[(4-fluorophenyl)methylamino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 2408635
3-[[4-cyano-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]amino]propanoic acid
CID 46300082
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile
CID 16646592
5-(4-methoxyanilino)-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 42589068

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(4-tert-butylphenyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile (CID 18822695) is 2-(4-tert-butylphenyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile is COc1ccc(Nc2oc(-c3ccc(C(C)(C)C)cc3)nc2C#N)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile?
The InChIKey is AMCMECVGXVAILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-21(2,3)15-7-5-14(6-8-15)19-24-18(13-22)20(26-19)23-16-9-11-17(25-4)12-10-16/h5-12,23H,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile?
2-(4-tert-butylphenyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile has a molecular weight of 347.42 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 18822695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).