5-(1,3-benzodioxol-5-ylamino)-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile

C18H13N3O4 — CID 2372875

IUPAC5-(1,3-benzodioxol-5-ylamino)-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(-c2nc(C#N)c(Nc3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C18H13N3O4/c1-22-13-5-2-11(3-6-13)17-21-14(9-19)18(25-17)20-12-4-7-15-16(8-12)24-10-23-15/h2-8,20H,10H2,1H3
InChIKeyKCUPERCUTKRIIQ-UHFFFAOYSA-N
MW335.32 g/mol
LogP3.69
Rot. Bonds4

About 5-(1,3-benzodioxol-5-ylamino)-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile

5-(1,3-benzodioxol-5-ylamino)-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 2372875) has the molecular formula C18H13N3O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylamino)-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylamino)-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
PubChem CID2372875
Molecular FormulaC18H13N3O4
Molecular Weight335.32 g/mol
Exact Mass335.09
IUPAC Name5-(1,3-benzodioxol-5-ylamino)-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(-c2nc(C#N)c(Nc3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C18H13N3O4/c1-22-13-5-2-11(3-6-13)17-21-14(9-19)18(25-17)20-12-4-7-15-16(8-12)24-10-23-15/h2-8,20H,10H2,1H3
InChIKeyKCUPERCUTKRIIQ-UHFFFAOYSA-N
XLogP3.69
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methoxyphenyl)-5-(4-methylanilino)-1,3-oxazole-4-carbonitrile
CID 23736098
2-(1,3-benzodioxol-5-yloxymethyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile
CID 39308513
2-(4-tert-butylphenyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile
CID 18822695
5-(4-ethoxyanilino)-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 892137
2-(3,4-dimethoxyphenyl)-5-(4-ethoxyanilino)-1,3-oxazole-4-carbonitrile
CID 18822660
5-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfonyl]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 166597202
5-(4-methoxyanilino)-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 42589068
5-(1,3-benzodioxol-5-ylmethylamino)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile
CID 40622216
2-(4-methoxyphenyl)-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
CID 2941177
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile
CID 16646592
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

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylamino)-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(1,3-benzodioxol-5-ylamino)-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile (CID 2372875) is 5-(1,3-benzodioxol-5-ylamino)-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylamino)-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylamino)-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile is COc1ccc(-c2nc(C#N)c(Nc3ccc4c(c3)OCO4)o2)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylamino)-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is KCUPERCUTKRIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4/c1-22-13-5-2-11(3-6-13)17-21-14(9-19)18(25-17)20-12-4-7-15-16(8-12)24-10-23-15/h2-8,20H,10H2,1H3.
What are the key properties of 5-(1,3-benzodioxol-5-ylamino)-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile?
5-(1,3-benzodioxol-5-ylamino)-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 335.32 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylamino)-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 2372875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).