5-[(4-chlorophenyl)methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile

C18H14ClN3O — CID 693657

IUPAC5-[(4-chlorophenyl)methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(-c2nc(C#N)c(NCc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C18H14ClN3O/c1-12-2-6-14(7-3-12)17-22-16(10-20)18(23-17)21-11-13-4-8-15(19)9-5-13/h2-9,21H,11H2,1H3
InChIKeyJEFODDWUFFCHNF-UHFFFAOYSA-N
MW323.78 g/mol
LogP4.79
Rot. Bonds4

About 5-[(4-chlorophenyl)methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile

5-[(4-chlorophenyl)methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 693657) has the molecular formula C18H14ClN3O and a molecular weight of 323.78 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
PubChem CID693657
Molecular FormulaC18H14ClN3O
Molecular Weight323.78 g/mol
Exact Mass323.08
IUPAC Name5-[(4-chlorophenyl)methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(-c2nc(C#N)c(NCc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C18H14ClN3O/c1-12-2-6-14(7-3-12)17-22-16(10-20)18(23-17)21-11-13-4-8-15(19)9-5-13/h2-9,21H,11H2,1H3
InChIKeyJEFODDWUFFCHNF-UHFFFAOYSA-N
XLogP4.79
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[(4-chlorophenyl)methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile (CID 693657) is 5-[(4-chlorophenyl)methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[(4-chlorophenyl)methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[(4-chlorophenyl)methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile is Cc1ccc(-c2nc(C#N)c(NCc3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is JEFODDWUFFCHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O/c1-12-2-6-14(7-3-12)17-22-16(10-20)18(23-17)21-11-13-4-8-15(19)9-5-13/h2-9,21H,11H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile?
5-[(4-chlorophenyl)methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 323.78 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 693657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).