3-(2-acetamido-1,3-thiazol-4-yl)-2-cyano-3-oxo-N-propylpropanamide

C12H14N4O3S — CID 60501119

IUPAC3-(2-acetamido-1,3-thiazol-4-yl)-2-cyano-3-oxo-N-propylpropanamide
SMILESCCCNC(=O)C(C#N)C(=O)c1csc(NC(C)=O)n1
InChIInChI=1S/C12H14N4O3S/c1-3-4-14-11(19)8(5-13)10(18)9-6-20-12(16-9)15-7(2)17/h6,8H,3-4H2,1-2H3,(H,14,19)(H,15,16,17)
InChIKeyKQESLKUQXWRACE-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.95
Rot. Bonds6

About 3-(2-acetamido-1,3-thiazol-4-yl)-2-cyano-3-oxo-N-propylpropanamide

3-(2-acetamido-1,3-thiazol-4-yl)-2-cyano-3-oxo-N-propylpropanamide (PubChem CID 60501119) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 3-(2-acetamido-1,3-thiazol-4-yl)-2-cyano-3-oxo-N-propylpropanamide.

Molecular Properties

Compound Name3-(2-acetamido-1,3-thiazol-4-yl)-2-cyano-3-oxo-N-propylpropanamide
PubChem CID60501119
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name3-(2-acetamido-1,3-thiazol-4-yl)-2-cyano-3-oxo-N-propylpropanamide
SMILESCCCNC(=O)C(C#N)C(=O)c1csc(NC(C)=O)n1
InChIInChI=1S/C12H14N4O3S/c1-3-4-14-11(19)8(5-13)10(18)9-6-20-12(16-9)15-7(2)17/h6,8H,3-4H2,1-2H3,(H,14,19)(H,15,16,17)
InChIKeyKQESLKUQXWRACE-UHFFFAOYSA-N
XLogP0.95
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(2-acetamido-1,3-thiazol-4-yl)-2-cyano-3-oxo-N-propylpropanamide 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

2-acetamido-N-(2-aminoethyl)-1,3-thiazole-4-carboxamide
CID 39162467
N-(4-acetyl-1,3-thiazol-2-yl)-2-propylpentanamide
CID 115532303
2-acetamido-N-[2-(2-hydroxyethoxy)ethyl]-1,3-thiazole-4-carboxamide
CID 55024347
(2S)-2-cyano-N-methyl-3-oxo-3-[2-(2-phenylethyl)-1,3-thiazol-4-yl]propanamide
CID 98361164
2-acetamido-N-(2-methylprop-2-enyl)-1,3-thiazole-4-carboxamide
CID 114618458
2-acetamido-N-[(2R)-1-methoxypropan-2-yl]-1,3-thiazole-4-carboxamide
CID 39900328
2-acetamido-N-(1-hydroxy-4-methylpentan-2-yl)-1,3-thiazole-4-carboxamide
CID 61247496
2-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 43170831
2-acetamido-N-(2-hydroxy-2-methylpropyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 79290954
2-[(4-bromo-1,3-thiazol-2-yl)amino]-N-propylpropanamide
CID 79399138
[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 51937217
[1-oxo-1-(propylamino)propan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 18091965

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamido-1,3-thiazol-4-yl)-2-cyano-3-oxo-N-propylpropanamide?
The IUPAC name of 3-(2-acetamido-1,3-thiazol-4-yl)-2-cyano-3-oxo-N-propylpropanamide (CID 60501119) is 3-(2-acetamido-1,3-thiazol-4-yl)-2-cyano-3-oxo-N-propylpropanamide.
What is the SMILES notation for 3-(2-acetamido-1,3-thiazol-4-yl)-2-cyano-3-oxo-N-propylpropanamide?
The canonical SMILES for 3-(2-acetamido-1,3-thiazol-4-yl)-2-cyano-3-oxo-N-propylpropanamide is CCCNC(=O)C(C#N)C(=O)c1csc(NC(C)=O)n1.
What is the InChIKey of 3-(2-acetamido-1,3-thiazol-4-yl)-2-cyano-3-oxo-N-propylpropanamide?
The InChIKey is KQESLKUQXWRACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-3-4-14-11(19)8(5-13)10(18)9-6-20-12(16-9)15-7(2)17/h6,8H,3-4H2,1-2H3,(H,14,19)(H,15,16,17).
What are the key properties of 3-(2-acetamido-1,3-thiazol-4-yl)-2-cyano-3-oxo-N-propylpropanamide?
3-(2-acetamido-1,3-thiazol-4-yl)-2-cyano-3-oxo-N-propylpropanamide has a molecular weight of 294.34 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamido-1,3-thiazol-4-yl)-2-cyano-3-oxo-N-propylpropanamide is sourced from PubChem (CID 60501119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).