2-cyano-N-(4-ethylphenyl)-3-oxo-3-(2-propan-2-yl-1,3-thiazol-4-yl)propanamide

C18H19N3O2S — CID 154747423

IUPAC2-cyano-N-(4-ethylphenyl)-3-oxo-3-(2-propan-2-yl-1,3-thiazol-4-yl)propanamide
SMILESCCc1ccc(NC(=O)C(C#N)C(=O)c2csc(C(C)C)n2)cc1
InChIInChI=1S/C18H19N3O2S/c1-4-12-5-7-13(8-6-12)20-17(23)14(9-19)16(22)15-10-24-18(21-15)11(2)3/h5-8,10-11,14H,4H2,1-3H3,(H,20,23)
InChIKeyIUMBJHILMWQNKS-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.79
Rot. Bonds6

About 2-cyano-N-(4-ethylphenyl)-3-oxo-3-(2-propan-2-yl-1,3-thiazol-4-yl)propanamide

2-cyano-N-(4-ethylphenyl)-3-oxo-3-(2-propan-2-yl-1,3-thiazol-4-yl)propanamide (PubChem CID 154747423) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-cyano-N-(4-ethylphenyl)-3-oxo-3-(2-propan-2-yl-1,3-thiazol-4-yl)propanamide.

Molecular Properties

Compound Name2-cyano-N-(4-ethylphenyl)-3-oxo-3-(2-propan-2-yl-1,3-thiazol-4-yl)propanamide
PubChem CID154747423
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name2-cyano-N-(4-ethylphenyl)-3-oxo-3-(2-propan-2-yl-1,3-thiazol-4-yl)propanamide
SMILESCCc1ccc(NC(=O)C(C#N)C(=O)c2csc(C(C)C)n2)cc1
InChIInChI=1S/C18H19N3O2S/c1-4-12-5-7-13(8-6-12)20-17(23)14(9-19)16(22)15-10-24-18(21-15)11(2)3/h5-8,10-11,14H,4H2,1-3H3,(H,20,23)
InChIKeyIUMBJHILMWQNKS-UHFFFAOYSA-N
XLogP3.79
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-(4-ethylphenyl)-4-methyl-3-oxohexanamide
CID 47275770
(2S)-2-cyano-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-oxopropanamide
CID 98450272
2-cyano-N-(4-ethylphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide
CID 76885777
ethyl 2-(2-anilino-1-cyano-2-oxoethyl)-1,3-thiazole-4-carboxylate
CID 71907856
(2S)-2-cyano-N-methyl-3-oxo-3-[2-(2-phenylethyl)-1,3-thiazol-4-yl]propanamide
CID 98361164
2-[4-[(Z)-2-amino-1-cyanoprop-1-enyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide
CID 24587655
3-(2-acetamido-1,3-thiazol-4-yl)-2-cyano-3-oxo-N-propylpropanamide
CID 60501119
N-[4-[2-[2-(4-ethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanamide
CID 9343938
(2S)-N-(4-ethylphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 7499741
ethyl 2-[1-cyano-2-oxo-2-(pyridin-3-ylamino)ethyl]-1,3-thiazole-4-carboxylate
CID 71907855
2-cyano-N-(4-fluorophenyl)-3-oxopentanamide
CID 54427068
[1-(4-ethylanilino)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 46659523

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(4-ethylphenyl)-3-oxo-3-(2-propan-2-yl-1,3-thiazol-4-yl)propanamide?
The IUPAC name of 2-cyano-N-(4-ethylphenyl)-3-oxo-3-(2-propan-2-yl-1,3-thiazol-4-yl)propanamide (CID 154747423) is 2-cyano-N-(4-ethylphenyl)-3-oxo-3-(2-propan-2-yl-1,3-thiazol-4-yl)propanamide.
What is the SMILES notation for 2-cyano-N-(4-ethylphenyl)-3-oxo-3-(2-propan-2-yl-1,3-thiazol-4-yl)propanamide?
The canonical SMILES for 2-cyano-N-(4-ethylphenyl)-3-oxo-3-(2-propan-2-yl-1,3-thiazol-4-yl)propanamide is CCc1ccc(NC(=O)C(C#N)C(=O)c2csc(C(C)C)n2)cc1.
What is the InChIKey of 2-cyano-N-(4-ethylphenyl)-3-oxo-3-(2-propan-2-yl-1,3-thiazol-4-yl)propanamide?
The InChIKey is IUMBJHILMWQNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-4-12-5-7-13(8-6-12)20-17(23)14(9-19)16(22)15-10-24-18(21-15)11(2)3/h5-8,10-11,14H,4H2,1-3H3,(H,20,23).
What are the key properties of 2-cyano-N-(4-ethylphenyl)-3-oxo-3-(2-propan-2-yl-1,3-thiazol-4-yl)propanamide?
2-cyano-N-(4-ethylphenyl)-3-oxo-3-(2-propan-2-yl-1,3-thiazol-4-yl)propanamide has a molecular weight of 341.44 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(4-ethylphenyl)-3-oxo-3-(2-propan-2-yl-1,3-thiazol-4-yl)propanamide is sourced from PubChem (CID 154747423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).