[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate

C20H24N2O4S — CID 55406481

IUPAC[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCCN(C(C)=O)c1nc(COC(=O)CCC(=O)c2ccc(C)c(C)c2)cs1
InChIInChI=1S/C20H24N2O4S/c1-5-22(15(4)23)20-21-17(12-27-20)11-26-19(25)9-8-18(24)16-7-6-13(2)14(3)10-16/h6-7,10,12H,5,8-9,11H2,1-4H3
InChIKeyJJXKLQSCUABYBR-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.84
Rot. Bonds8

About [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate

[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate (PubChem CID 55406481) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
PubChem CID55406481
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCCN(C(C)=O)c1nc(COC(=O)CCC(=O)c2ccc(C)c(C)c2)cs1
InChIInChI=1S/C20H24N2O4S/c1-5-22(15(4)23)20-21-17(12-27-20)11-26-19(25)9-8-18(24)16-7-6-13(2)14(3)10-16/h6-7,10,12H,5,8-9,11H2,1-4H3
InChIKeyJJXKLQSCUABYBR-UHFFFAOYSA-N
XLogP3.84
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(2-methoxyphenoxy)acetate
CID 31204519
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(methylsulfonylmethyl)benzoate
CID 55310607
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 55405604
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3,4,5-trimethoxybenzoate
CID 31202064
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-bromo-3,5-dimethoxybenzoate
CID 30934427
(5-methyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 166193298
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 55441817
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(3-bromobenzoyl)amino]acetate
CID 31207203
propyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 54943270
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 55312604
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 55359237
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425378

Frequently Asked Questions

What is the IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate (CID 55406481) is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate is CCN(C(C)=O)c1nc(COC(=O)CCC(=O)c2ccc(C)c(C)c2)cs1.
What is the InChIKey of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The InChIKey is JJXKLQSCUABYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-5-22(15(4)23)20-21-17(12-27-20)11-26-19(25)9-8-18(24)16-7-6-13(2)14(3)10-16/h6-7,10,12H,5,8-9,11H2,1-4H3.
What are the key properties of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate?
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate has a molecular weight of 388.49 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 55406481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).