4-[2-[2-chloro-5-[[2-(4-cyanophenyl)-2-oxoethyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile

C25H16ClN5O2 — CID 11965601

IUPAC4-[2-[2-chloro-5-[[2-(4-cyanophenyl)-2-oxoethyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile
SMILESN#Cc1ccc(C(=O)CNc2ccc(Cl)c(Nc3ncc(-c4ccc(C#N)cc4)o3)c2)cc1
InChIInChI=1S/C25H16ClN5O2/c26-21-10-9-20(29-14-23(32)18-5-1-16(12-27)2-6-18)11-22(21)31-25-30-15-24(33-25)19-7-3-17(13-28)4-8-19/h1-11,15,29H,14H2,(H,30,31)
InChIKeyXKDOXUFMAOFFMU-UHFFFAOYSA-N
MW453.89 g/mol
LogP5.78
Rot. Bonds7

About 4-[2-[2-chloro-5-[[2-(4-cyanophenyl)-2-oxoethyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile

4-[2-[2-chloro-5-[[2-(4-cyanophenyl)-2-oxoethyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile (PubChem CID 11965601) has the molecular formula C25H16ClN5O2 and a molecular weight of 453.89 g/mol. Its IUPAC name is 4-[2-[2-chloro-5-[[2-(4-cyanophenyl)-2-oxoethyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-chloro-5-[[2-(4-cyanophenyl)-2-oxoethyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile
PubChem CID11965601
Molecular FormulaC25H16ClN5O2
Molecular Weight453.89 g/mol
Exact Mass453.10
IUPAC Name4-[2-[2-chloro-5-[[2-(4-cyanophenyl)-2-oxoethyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile
SMILESN#Cc1ccc(C(=O)CNc2ccc(Cl)c(Nc3ncc(-c4ccc(C#N)cc4)o3)c2)cc1
InChIInChI=1S/C25H16ClN5O2/c26-21-10-9-20(29-14-23(32)18-5-1-16(12-27)2-6-18)11-22(21)31-25-30-15-24(33-25)19-7-3-17(13-28)4-8-19/h1-11,15,29H,14H2,(H,30,31)
InChIKeyXKDOXUFMAOFFMU-UHFFFAOYSA-N
XLogP5.78
TPSA114.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.89
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[5-(4-nitrophenyl)-1,3-oxazol-2-yl]amino]benzonitrile
CID 162640026
3-[[5-(4-cyanophenyl)-1,3-oxazol-2-yl]amino]-N,N-diethyl-5-methoxybenzamide
CID 166108154
4-[2-[3-[[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile
CID 162591343
3-[[2-(4-methylphenyl)-2-oxoethyl]amino]benzonitrile
CID 82119294
N-(4-cyanophenyl)-2-(2,5-dichloroanilino)acetamide
CID 26416996
N-(2-chloro-5-cyanophenyl)-5-(ethylamino)pyridine-2-carboxamide
CID 104641827
4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzonitrile
CID 624441
4-[[5-[(2,6-dichlorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile
CID 25023392
N-(4-cyanophenyl)-4-(2,5-dichloroanilino)pyridine-2-carboxamide
CID 109222641
2-(3-chloro-4-fluoroanilino)-N-(4-cyanophenyl)acetamide
CID 9099605
3-(5-acetyl-2-chloroanilino)benzonitrile
CID 82535323
4-cyano-N-[2-(4-cyanophenyl)-2-oxoethyl]benzamide
CID 10859192

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-chloro-5-[[2-(4-cyanophenyl)-2-oxoethyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile?
The IUPAC name of 4-[2-[2-chloro-5-[[2-(4-cyanophenyl)-2-oxoethyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile (CID 11965601) is 4-[2-[2-chloro-5-[[2-(4-cyanophenyl)-2-oxoethyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-[2-chloro-5-[[2-(4-cyanophenyl)-2-oxoethyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile?
The canonical SMILES for 4-[2-[2-chloro-5-[[2-(4-cyanophenyl)-2-oxoethyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile is N#Cc1ccc(C(=O)CNc2ccc(Cl)c(Nc3ncc(-c4ccc(C#N)cc4)o3)c2)cc1.
What is the InChIKey of 4-[2-[2-chloro-5-[[2-(4-cyanophenyl)-2-oxoethyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile?
The InChIKey is XKDOXUFMAOFFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN5O2/c26-21-10-9-20(29-14-23(32)18-5-1-16(12-27)2-6-18)11-22(21)31-25-30-15-24(33-25)19-7-3-17(13-28)4-8-19/h1-11,15,29H,14H2,(H,30,31).
What are the key properties of 4-[2-[2-chloro-5-[[2-(4-cyanophenyl)-2-oxoethyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile?
4-[2-[2-chloro-5-[[2-(4-cyanophenyl)-2-oxoethyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile has a molecular weight of 453.89 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-chloro-5-[[2-(4-cyanophenyl)-2-oxoethyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile is sourced from PubChem (CID 11965601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).