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

C20H17N3O2S — CID 155028017

IUPAC4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-(2-hydroxy-2-phenylethyl)amino]benzonitrile
SMILESCc1sc(N(CC(O)c2ccccc2)c2ccc(C#N)cc2)nc1C=O
InChIInChI=1S/C20H17N3O2S/c1-14-18(13-24)22-20(26-14)23(17-9-7-15(11-21)8-10-17)12-19(25)16-5-3-2-4-6-16/h2-10,13,19,25H,12H2,1H3
InChIKeyYJRSQRBMUIYXPY-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.01
Rot. Bonds6

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

4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-(2-hydroxy-2-phenylethyl)amino]benzonitrile (PubChem CID 155028017) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-(2-hydroxy-2-phenylethyl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-(2-hydroxy-2-phenylethyl)amino]benzonitrile
PubChem CID155028017
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-(2-hydroxy-2-phenylethyl)amino]benzonitrile
SMILESCc1sc(N(CC(O)c2ccccc2)c2ccc(C#N)cc2)nc1C=O
InChIInChI=1S/C20H17N3O2S/c1-14-18(13-24)22-20(26-14)23(17-9-7-15(11-21)8-10-17)12-19(25)16-5-3-2-4-6-16/h2-10,13,19,25H,12H2,1H3
InChIKeyYJRSQRBMUIYXPY-UHFFFAOYSA-N
XLogP4.01
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-(2-hydroxy-2-phenylethyl)amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1,3-benzothiazol-2-ylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 155028039
4-[[2-(difluoromethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 155027715
4-[cycloheptylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 145326829
4-[2-(3-chlorophenyl)ethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 145326787
4-[3-cyclopentylpropyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 155027958
4-[benzyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile;N-pyridin-3-ylsulfanylmethanamine
CID 145326731
4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 155028059
4-[[5-(difluoromethoxy)-2-fluorophenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 155028031
4-[[3-chloro-4-(2,2-difluoroethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 145326583
2-(4-cyano-N-(3-methoxy-2-phenylpropyl)anilino)-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide
CID 155027844
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-[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]benzonitrile
CID 155027719

Frequently Asked Questions

What is the IUPAC name of 4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-(2-hydroxy-2-phenylethyl)amino]benzonitrile?
The IUPAC name of 4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-(2-hydroxy-2-phenylethyl)amino]benzonitrile (CID 155028017) is 4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-(2-hydroxy-2-phenylethyl)amino]benzonitrile.
What is the SMILES notation for 4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-(2-hydroxy-2-phenylethyl)amino]benzonitrile?
The canonical SMILES for 4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-(2-hydroxy-2-phenylethyl)amino]benzonitrile is Cc1sc(N(CC(O)c2ccccc2)c2ccc(C#N)cc2)nc1C=O.
What is the InChIKey of 4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-(2-hydroxy-2-phenylethyl)amino]benzonitrile?
The InChIKey is YJRSQRBMUIYXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-14-18(13-24)22-20(26-14)23(17-9-7-15(11-21)8-10-17)12-19(25)16-5-3-2-4-6-16/h2-10,13,19,25H,12H2,1H3.
What are the key properties of 4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-(2-hydroxy-2-phenylethyl)amino]benzonitrile?
4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-(2-hydroxy-2-phenylethyl)amino]benzonitrile has a molecular weight of 363.44 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-(2-hydroxy-2-phenylethyl)amino]benzonitrile is sourced from PubChem (CID 155028017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).