[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate

C21H21N3O4S — CID 9137209

IUPAC[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2sc(-c3ccccn3)nc2C)cc1
InChIInChI=1S/C21H21N3O4S/c1-14-19(29-20(24-14)17-5-3-4-11-22-17)21(26)28-13-18(25)23-12-10-15-6-8-16(27-2)9-7-15/h3-9,11H,10,12-13H2,1-2H3,(H,23,25)
InChIKeyRBQHHILMMLSXAK-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.04
Rot. Bonds8

About [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate

[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 9137209) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
PubChem CID9137209
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2sc(-c3ccccn3)nc2C)cc1
InChIInChI=1S/C21H21N3O4S/c1-14-19(29-20(24-14)17-5-3-4-11-22-17)21(26)28-13-18(25)23-12-10-15-6-8-16(27-2)9-7-15/h3-9,11H,10,12-13H2,1-2H3,(H,23,25)
InChIKeyRBQHHILMMLSXAK-UHFFFAOYSA-N
XLogP3.04
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate 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-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137180
[2-(2-methoxyanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137272
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 55406141
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137175
[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 55481561
[2-(3-acetylanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137084
N-[2-(4-chlorophenyl)ethyl]-2-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)acetamide
CID 110328955
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137515
[2-(N-methylanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137078
[2-(2-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824741
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824857
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824755

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate (CID 9137209) is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate is COc1ccc(CCNC(=O)COC(=O)c2sc(-c3ccccn3)nc2C)cc1.
What is the InChIKey of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate?
The InChIKey is RBQHHILMMLSXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-14-19(29-20(24-14)17-5-3-4-11-22-17)21(26)28-13-18(25)23-12-10-15-6-8-16(27-2)9-7-15/h3-9,11H,10,12-13H2,1-2H3,(H,23,25).
What are the key properties of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate?
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 9137209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).