[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(4-methylphenyl)-4-oxobutanoate

C19H18N2O4S — CID 8945915

IUPAC[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(4-methylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)cc1
InChIInChI=1S/C19H18N2O4S/c1-12-3-5-14(6-4-12)16(22)7-8-18(24)25-10-17(23)15(9-20)19-21-13(2)11-26-19/h3-6,11,15H,7-8,10H2,1-2H3/t15-/m1/s1
InChIKeyWFQSXVFCURGGOI-OAHLLOKOSA-N
MW370.43 g/mol
LogP3.14
Rot. Bonds8

About [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(4-methylphenyl)-4-oxobutanoate

[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(4-methylphenyl)-4-oxobutanoate (PubChem CID 8945915) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(4-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(4-methylphenyl)-4-oxobutanoate
PubChem CID8945915
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(4-methylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)cc1
InChIInChI=1S/C19H18N2O4S/c1-12-3-5-14(6-4-12)16(22)7-8-18(24)25-10-17(23)15(9-20)19-21-13(2)11-26-19/h3-6,11,15H,7-8,10H2,1-2H3/t15-/m1/s1
InChIKeyWFQSXVFCURGGOI-OAHLLOKOSA-N
XLogP3.14
TPSA97.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(4-methylphenyl)-4-oxobutanoate 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

[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 41112874
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-phenylsulfanylpropanoate
CID 8938933
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(4-methoxyphenyl)acetate
CID 8870357
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8011057
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 8951925
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 8943801
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8023785
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-methylbut-2-enoate
CID 8936558
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 40984822
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 8941142
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8954598
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-fluoro-4-methoxybenzoate
CID 8876280

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(4-methylphenyl)-4-oxobutanoate?
The IUPAC name of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(4-methylphenyl)-4-oxobutanoate (CID 8945915) is [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(4-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(4-methylphenyl)-4-oxobutanoate?
The canonical SMILES for [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(4-methylphenyl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)cc1.
What is the InChIKey of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(4-methylphenyl)-4-oxobutanoate?
The InChIKey is WFQSXVFCURGGOI-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-12-3-5-14(6-4-12)16(22)7-8-18(24)25-10-17(23)15(9-20)19-21-13(2)11-26-19/h3-6,11,15H,7-8,10H2,1-2H3/t15-/m1/s1.
What are the key properties of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(4-methylphenyl)-4-oxobutanoate?
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(4-methylphenyl)-4-oxobutanoate has a molecular weight of 370.43 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(4-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 8945915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).