3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methoxyanilino)benzonitrile

C19H17N3O2 — CID 126602162

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methoxyanilino)benzonitrile
SMILESCOc1ccc(Nc2cc(C#N)cc(-c3c(C)noc3C)c2)cc1
InChIInChI=1S/C19H17N3O2/c1-12-19(13(2)24-22-12)15-8-14(11-20)9-17(10-15)21-16-4-6-18(23-3)7-5-16/h4-10,21H,1-3H3
InChIKeyKDQDHAFGWFEOOT-UHFFFAOYSA-N
MW319.36 g/mol
LogP4.58
Rot. Bonds4

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methoxyanilino)benzonitrile

3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methoxyanilino)benzonitrile (PubChem CID 126602162) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methoxyanilino)benzonitrile.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methoxyanilino)benzonitrile
PubChem CID126602162
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methoxyanilino)benzonitrile
SMILESCOc1ccc(Nc2cc(C#N)cc(-c3c(C)noc3C)c2)cc1
InChIInChI=1S/C19H17N3O2/c1-12-19(13(2)24-22-12)15-8-14(11-20)9-17(10-15)21-16-4-6-18(23-3)7-5-16/h4-10,21H,1-3H3
InChIKeyKDQDHAFGWFEOOT-UHFFFAOYSA-N
XLogP4.58
TPSA71.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methoxyanilino)benzonitrile?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methoxyanilino)benzonitrile (CID 126602162) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methoxyanilino)benzonitrile.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methoxyanilino)benzonitrile?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methoxyanilino)benzonitrile is COc1ccc(Nc2cc(C#N)cc(-c3c(C)noc3C)c2)cc1.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methoxyanilino)benzonitrile?
The InChIKey is KDQDHAFGWFEOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-12-19(13(2)24-22-12)15-8-14(11-20)9-17(10-15)21-16-4-6-18(23-3)7-5-16/h4-10,21H,1-3H3.
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methoxyanilino)benzonitrile?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methoxyanilino)benzonitrile has a molecular weight of 319.36 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methoxyanilino)benzonitrile is sourced from PubChem (CID 126602162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).