(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide

C21H18N4OS — CID 92955451

IUPAC(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESCN(C)c1ccc(/C=C(/C#N)C(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C21H18N4OS/c1-25(2)18-10-8-15(9-11-18)12-17(13-22)20(26)24-21-23-19(14-27-21)16-6-4-3-5-7-16/h3-12,14H,1-2H3,(H,23,24,26)/b17-12-
InChIKeyFNGSPSRTGNCSLG-ATVHPVEESA-N
MW374.47 g/mol
LogP4.42
Rot. Bonds5

About (Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide

(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 92955451) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
PubChem CID92955451
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC Name(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESCN(C)c1ccc(/C=C(/C#N)C(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C21H18N4OS/c1-25(2)18-10-8-15(9-11-18)12-17(13-22)20(26)24-21-23-19(14-27-21)16-6-4-3-5-7-16/h3-12,14H,1-2H3,(H,23,24,26)/b17-12-
InChIKeyFNGSPSRTGNCSLG-ATVHPVEESA-N
XLogP4.42
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]phenyl] formate
CID 162423547
(E)-2-cyano-3-(dimethylamino)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 139217074
(E)-2-cyano-3-(4-hydroxy-3-phenylphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 146190240
(Z)-2-cyano-3-(furan-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 17373427
3-[2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]benzoic acid
CID 146190237
(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 146190091
(E)-2-cyano-3-(2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 19175621
(E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1186638
(Z)-2-cyano-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 2561259
(Z)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 170913005
(E)-3-(2-bromo-3,4-dihydroxyphenyl)-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 146190015
(E)-3-(4-chlorophenyl)-2-cyano-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 19195487

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (CID 92955451) is (Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is CN(C)c1ccc(/C=C(/C#N)C(=O)Nc2nc(-c3ccccc3)cs2)cc1.
What is the InChIKey of (Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is FNGSPSRTGNCSLG-ATVHPVEESA-N. The full InChI is InChI=1S/C21H18N4OS/c1-25(2)18-10-8-15(9-11-18)12-17(13-22)20(26)24-21-23-19(14-27-21)16-6-4-3-5-7-16/h3-12,14H,1-2H3,(H,23,24,26)/b17-12-.
What are the key properties of (Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 374.47 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 92955451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).