(E)-2-cyano-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-quinoxalin-2-ylprop-2-enamide

C23H17N5OS — CID 9367126

IUPAC(E)-2-cyano-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-quinoxalin-2-ylprop-2-enamide
SMILESCCc1ccc(-c2csc(NC(=O)/C(C#N)=C/c3cnc4ccccc4n3)n2)cc1
InChIInChI=1S/C23H17N5OS/c1-2-15-7-9-16(10-8-15)21-14-30-23(27-21)28-22(29)17(12-24)11-18-13-25-19-5-3-4-6-20(19)26-18/h3-11,13-14H,2H2,1H3,(H,27,28,29)/b17-11+
InChIKeyUDGPAGRQIGMQRO-GZTJUZNOSA-N
MW411.49 g/mol
LogP4.86
Rot. Bonds5

About (E)-2-cyano-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-quinoxalin-2-ylprop-2-enamide

(E)-2-cyano-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-quinoxalin-2-ylprop-2-enamide (PubChem CID 9367126) has the molecular formula C23H17N5OS and a molecular weight of 411.49 g/mol. Its IUPAC name is (E)-2-cyano-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-quinoxalin-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-quinoxalin-2-ylprop-2-enamide
PubChem CID9367126
Molecular FormulaC23H17N5OS
Molecular Weight411.49 g/mol
Exact Mass411.12
IUPAC Name(E)-2-cyano-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-quinoxalin-2-ylprop-2-enamide
SMILESCCc1ccc(-c2csc(NC(=O)/C(C#N)=C/c3cnc4ccccc4n3)n2)cc1
InChIInChI=1S/C23H17N5OS/c1-2-15-7-9-16(10-8-15)21-14-30-23(27-21)28-22(29)17(12-24)11-18-13-25-19-5-3-4-6-20(19)26-18/h3-11,13-14H,2H2,1H3,(H,27,28,29)/b17-11+
InChIKeyUDGPAGRQIGMQRO-GZTJUZNOSA-N
XLogP4.86
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 2561259
(E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 7928001
(E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(2-propoxyphenyl)prop-2-enamide
CID 19206712
(E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19206768
(E)-2-cyano-3-(dimethylamino)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 139217074
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-phenylbenzamide
CID 3308072
(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 92955451
(E)-2-cyano-3-(2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 19175621
(E)-2-cyano-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-propoxyphenyl)prop-2-enamide
CID 19206775
(Z)-2-cyano-3-(furan-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 17373427
(E)-3-(2-bromo-3,4-dihydroxyphenyl)-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 146190015
2-(4-ethylphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 43951133

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-quinoxalin-2-ylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-quinoxalin-2-ylprop-2-enamide (CID 9367126) is (E)-2-cyano-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-quinoxalin-2-ylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-quinoxalin-2-ylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-quinoxalin-2-ylprop-2-enamide is CCc1ccc(-c2csc(NC(=O)/C(C#N)=C/c3cnc4ccccc4n3)n2)cc1.
What is the InChIKey of (E)-2-cyano-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-quinoxalin-2-ylprop-2-enamide?
The InChIKey is UDGPAGRQIGMQRO-GZTJUZNOSA-N. The full InChI is InChI=1S/C23H17N5OS/c1-2-15-7-9-16(10-8-15)21-14-30-23(27-21)28-22(29)17(12-24)11-18-13-25-19-5-3-4-6-20(19)26-18/h3-11,13-14H,2H2,1H3,(H,27,28,29)/b17-11+.
What are the key properties of (E)-2-cyano-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-quinoxalin-2-ylprop-2-enamide?
(E)-2-cyano-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-quinoxalin-2-ylprop-2-enamide has a molecular weight of 411.49 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-quinoxalin-2-ylprop-2-enamide is sourced from PubChem (CID 9367126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).