5-[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile

C23H23FN4O — CID 139582229

IUPAC5-[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(C(CNc2oc(/C=C/c3ccc(F)cc3)nc2C#N)N(C)C)cc1
InChIInChI=1S/C23H23FN4O/c1-16-4-9-18(10-5-16)21(28(2)3)15-26-23-20(14-25)27-22(29-23)13-8-17-6-11-19(24)12-7-17/h4-13,21,26H,15H2,1-3H3/b13-8+
InChIKeyWLSNGRGDWASXNE-MDWZMJQESA-N
MW390.46 g/mol
LogP4.88
Rot. Bonds7

About 5-[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile

5-[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 139582229) has the molecular formula C23H23FN4O and a molecular weight of 390.46 g/mol. Its IUPAC name is 5-[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile
PubChem CID139582229
Molecular FormulaC23H23FN4O
Molecular Weight390.46 g/mol
Exact Mass390.19
IUPAC Name5-[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(C(CNc2oc(/C=C/c3ccc(F)cc3)nc2C#N)N(C)C)cc1
InChIInChI=1S/C23H23FN4O/c1-16-4-9-18(10-5-16)21(28(2)3)15-26-23-20(14-25)27-22(29-23)13-8-17-6-11-19(24)12-7-17/h4-13,21,26H,15H2,1-3H3/b13-8+
InChIKeyWLSNGRGDWASXNE-MDWZMJQESA-N
XLogP4.88
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile (CID 139582229) is 5-[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile is Cc1ccc(C(CNc2oc(/C=C/c3ccc(F)cc3)nc2C#N)N(C)C)cc1.
What is the InChIKey of 5-[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is WLSNGRGDWASXNE-MDWZMJQESA-N. The full InChI is InChI=1S/C23H23FN4O/c1-16-4-9-18(10-5-16)21(28(2)3)15-26-23-20(14-25)27-22(29-23)13-8-17-6-11-19(24)12-7-17/h4-13,21,26H,15H2,1-3H3/b13-8+.
What are the key properties of 5-[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
5-[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 390.46 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 139582229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).