4-[2-[N,4-dimethyl-3-[1,3-oxazol-2-yl(pyridin-4-yl)amino]anilino]acetyl]benzonitrile

C25H21N5O2 — CID 91115942

IUPAC4-[2-[N,4-dimethyl-3-[1,3-oxazol-2-yl(pyridin-4-yl)amino]anilino]acetyl]benzonitrile
SMILESCc1ccc(N(C)CC(=O)c2ccc(C#N)cc2)cc1N(c1ccncc1)c1ncco1
InChIInChI=1S/C25H21N5O2/c1-18-3-8-22(29(2)17-24(31)20-6-4-19(16-26)5-7-20)15-23(18)30(25-28-13-14-32-25)21-9-11-27-12-10-21/h3-15H,17H2,1-2H3
InChIKeyNWLVRQSMLWNRDL-UHFFFAOYSA-N
MW423.48 g/mol
LogP5.04
Rot. Bonds7

About 4-[2-[N,4-dimethyl-3-[1,3-oxazol-2-yl(pyridin-4-yl)amino]anilino]acetyl]benzonitrile

4-[2-[N,4-dimethyl-3-[1,3-oxazol-2-yl(pyridin-4-yl)amino]anilino]acetyl]benzonitrile (PubChem CID 91115942) has the molecular formula C25H21N5O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is 4-[2-[N,4-dimethyl-3-[1,3-oxazol-2-yl(pyridin-4-yl)amino]anilino]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[N,4-dimethyl-3-[1,3-oxazol-2-yl(pyridin-4-yl)amino]anilino]acetyl]benzonitrile
PubChem CID91115942
Molecular FormulaC25H21N5O2
Molecular Weight423.48 g/mol
Exact Mass423.17
IUPAC Name4-[2-[N,4-dimethyl-3-[1,3-oxazol-2-yl(pyridin-4-yl)amino]anilino]acetyl]benzonitrile
SMILESCc1ccc(N(C)CC(=O)c2ccc(C#N)cc2)cc1N(c1ccncc1)c1ncco1
InChIInChI=1S/C25H21N5O2/c1-18-3-8-22(29(2)17-24(31)20-6-4-19(16-26)5-7-20)15-23(18)30(25-28-13-14-32-25)21-9-11-27-12-10-21/h3-15H,17H2,1-2H3
InChIKeyNWLVRQSMLWNRDL-UHFFFAOYSA-N
XLogP5.04
TPSA86.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[N,4-dimethyl-3-[1,3-oxazol-2-yl(pyridin-4-yl)amino]anilino]acetyl]benzonitrile?
The IUPAC name of 4-[2-[N,4-dimethyl-3-[1,3-oxazol-2-yl(pyridin-4-yl)amino]anilino]acetyl]benzonitrile (CID 91115942) is 4-[2-[N,4-dimethyl-3-[1,3-oxazol-2-yl(pyridin-4-yl)amino]anilino]acetyl]benzonitrile.
What is the SMILES notation for 4-[2-[N,4-dimethyl-3-[1,3-oxazol-2-yl(pyridin-4-yl)amino]anilino]acetyl]benzonitrile?
The canonical SMILES for 4-[2-[N,4-dimethyl-3-[1,3-oxazol-2-yl(pyridin-4-yl)amino]anilino]acetyl]benzonitrile is Cc1ccc(N(C)CC(=O)c2ccc(C#N)cc2)cc1N(c1ccncc1)c1ncco1.
What is the InChIKey of 4-[2-[N,4-dimethyl-3-[1,3-oxazol-2-yl(pyridin-4-yl)amino]anilino]acetyl]benzonitrile?
The InChIKey is NWLVRQSMLWNRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2/c1-18-3-8-22(29(2)17-24(31)20-6-4-19(16-26)5-7-20)15-23(18)30(25-28-13-14-32-25)21-9-11-27-12-10-21/h3-15H,17H2,1-2H3.
What are the key properties of 4-[2-[N,4-dimethyl-3-[1,3-oxazol-2-yl(pyridin-4-yl)amino]anilino]acetyl]benzonitrile?
4-[2-[N,4-dimethyl-3-[1,3-oxazol-2-yl(pyridin-4-yl)amino]anilino]acetyl]benzonitrile has a molecular weight of 423.48 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[N,4-dimethyl-3-[1,3-oxazol-2-yl(pyridin-4-yl)amino]anilino]acetyl]benzonitrile is sourced from PubChem (CID 91115942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).