ethyl 2-[[[2-(4-methoxyphenyl)acetyl]-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate

C21H28N2O4S — CID 1198407

IUPACethyl 2-[[[2-(4-methoxyphenyl)acetyl]-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(CCC(C)C)C(=O)Cc2ccc(OC)cc2)n1
InChIInChI=1S/C21H28N2O4S/c1-5-27-21(25)18-14-28-19(22-18)13-23(11-10-15(2)3)20(24)12-16-6-8-17(26-4)9-7-16/h6-9,14-15H,5,10-13H2,1-4H3
InChIKeyJPJJAYUSGLHHAI-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.95
Rot. Bonds10

About ethyl 2-[[[2-(4-methoxyphenyl)acetyl]-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[[2-(4-methoxyphenyl)acetyl]-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 1198407) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is ethyl 2-[[[2-(4-methoxyphenyl)acetyl]-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[[2-(4-methoxyphenyl)acetyl]-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID1198407
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Nameethyl 2-[[[2-(4-methoxyphenyl)acetyl]-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(CCC(C)C)C(=O)Cc2ccc(OC)cc2)n1
InChIInChI=1S/C21H28N2O4S/c1-5-27-21(25)18-14-28-19(22-18)13-23(11-10-15(2)3)20(24)12-16-6-8-17(26-4)9-7-16/h6-9,14-15H,5,10-13H2,1-4H3
InChIKeyJPJJAYUSGLHHAI-UHFFFAOYSA-N
XLogP3.95
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[[2-(4-methoxyphenyl)acetyl]-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-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

ethyl 2-[[(2-methoxyacetyl)-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4254121
ethyl 2-[[(4-ethoxyphenyl)carbamoyl-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5205664
ethyl 2-[[3-methylbutyl(naphthalene-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198414
methyl 2-[[butanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3625106
methyl 2-[[hexanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3888215
methyl 2-[[cyclopropyl-[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766832
ethyl 2-[[3-methylbutyl-(4-methyl-3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198422
ethyl 2-[[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 3528594
ethyl 2-[[(3-fluorophenyl)carbamoyl-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198455
ethyl 2-[[2-methoxyethyl(pentanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3892868
ethyl 2-[[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3876939
ethyl 2-[[pentanoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4046242

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[2-(4-methoxyphenyl)acetyl]-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[[2-(4-methoxyphenyl)acetyl]-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 1198407) is ethyl 2-[[[2-(4-methoxyphenyl)acetyl]-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[[2-(4-methoxyphenyl)acetyl]-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[[2-(4-methoxyphenyl)acetyl]-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CN(CCC(C)C)C(=O)Cc2ccc(OC)cc2)n1.
What is the InChIKey of ethyl 2-[[[2-(4-methoxyphenyl)acetyl]-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is JPJJAYUSGLHHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-5-27-21(25)18-14-28-19(22-18)13-23(11-10-15(2)3)20(24)12-16-6-8-17(26-4)9-7-16/h6-9,14-15H,5,10-13H2,1-4H3.
What are the key properties of ethyl 2-[[[2-(4-methoxyphenyl)acetyl]-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[[2-(4-methoxyphenyl)acetyl]-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 404.53 g/mol, XLogP of 3.95, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[2-(4-methoxyphenyl)acetyl]-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 1198407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).