4-[[5-(difluoromethoxy)-2-fluorophenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile

C20H14F3N3O2S — CID 155028031

IUPAC4-[[5-(difluoromethoxy)-2-fluorophenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
SMILESCc1sc(N(Cc2cc(OC(F)F)ccc2F)c2ccc(C#N)cc2)nc1C=O
InChIInChI=1S/C20H14F3N3O2S/c1-12-18(11-27)25-20(29-12)26(15-4-2-13(9-24)3-5-15)10-14-8-16(28-19(22)23)6-7-17(14)21/h2-8,11,19H,10H2,1H3
InChIKeyXQNQZIIPESXLPJ-UHFFFAOYSA-N
MW417.41 g/mol
LogP5.21
Rot. Bonds7

About 4-[[5-(difluoromethoxy)-2-fluorophenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile

4-[[5-(difluoromethoxy)-2-fluorophenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile (PubChem CID 155028031) has the molecular formula C20H14F3N3O2S and a molecular weight of 417.41 g/mol. Its IUPAC name is 4-[[5-(difluoromethoxy)-2-fluorophenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[[5-(difluoromethoxy)-2-fluorophenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
PubChem CID155028031
Molecular FormulaC20H14F3N3O2S
Molecular Weight417.41 g/mol
Exact Mass417.08
IUPAC Name4-[[5-(difluoromethoxy)-2-fluorophenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
SMILESCc1sc(N(Cc2cc(OC(F)F)ccc2F)c2ccc(C#N)cc2)nc1C=O
InChIInChI=1S/C20H14F3N3O2S/c1-12-18(11-27)25-20(29-12)26(15-4-2-13(9-24)3-5-15)10-14-8-16(28-19(22)23)6-7-17(14)21/h2-8,11,19H,10H2,1H3
InChIKeyXQNQZIIPESXLPJ-UHFFFAOYSA-N
XLogP5.21
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.41
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(difluoromethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 155027715
4-[[3-chloro-4-(2,2-difluoroethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 145326583
4-[1,3-benzothiazol-2-ylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 155028039
4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 155028059
4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-(2-hydroxy-2-phenylethyl)amino]benzonitrile
CID 155028017
4-[2-(3-chlorophenyl)ethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 145326787
[[2-[4-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]anilino]-5-methyl-1,3-thiazole-4-carbonyl]amino]methanesulfinic acid
CID 174914938
4-[3-cyclopentylpropyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 155027958
2-[N-benzyl-4-(2-methoxyethoxy)anilino]-5-methyl-1,3-thiazole-4-carbaldehyde
CID 155027707
4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hepta-2,4,6-trienyl]amino]benzonitrile
CID 155028050
4-[2-[(4-chlorophenyl)methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]ethyl]benzonitrile
CID 155028175
2-[4-cyano-N-[(2,3,5-trifluorophenyl)methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 145326794

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(difluoromethoxy)-2-fluorophenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
The IUPAC name of 4-[[5-(difluoromethoxy)-2-fluorophenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile (CID 155028031) is 4-[[5-(difluoromethoxy)-2-fluorophenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-[[5-(difluoromethoxy)-2-fluorophenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
The canonical SMILES for 4-[[5-(difluoromethoxy)-2-fluorophenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile is Cc1sc(N(Cc2cc(OC(F)F)ccc2F)c2ccc(C#N)cc2)nc1C=O.
What is the InChIKey of 4-[[5-(difluoromethoxy)-2-fluorophenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
The InChIKey is XQNQZIIPESXLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O2S/c1-12-18(11-27)25-20(29-12)26(15-4-2-13(9-24)3-5-15)10-14-8-16(28-19(22)23)6-7-17(14)21/h2-8,11,19H,10H2,1H3.
What are the key properties of 4-[[5-(difluoromethoxy)-2-fluorophenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
4-[[5-(difluoromethoxy)-2-fluorophenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile has a molecular weight of 417.41 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(difluoromethoxy)-2-fluorophenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile is sourced from PubChem (CID 155028031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).