ethyl 2-[[2-(4-ethoxyphenyl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate

C25H28N2O4S — CID 55369514

IUPACethyl 2-[[2-(4-ethoxyphenyl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(CCc2ccccc2)C(=O)Cc2ccc(OCC)cc2)sc1C
InChIInChI=1S/C25H28N2O4S/c1-4-30-21-13-11-20(12-14-21)17-22(28)27(16-15-19-9-7-6-8-10-19)25-26-23(18(3)32-25)24(29)31-5-2/h6-14H,4-5,15-17H2,1-3H3
InChIKeyLNJZWXKPSDRLRY-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.85
Rot. Bonds10

About ethyl 2-[[2-(4-ethoxyphenyl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate

ethyl 2-[[2-(4-ethoxyphenyl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 55369514) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is ethyl 2-[[2-(4-ethoxyphenyl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-ethoxyphenyl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID55369514
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Nameethyl 2-[[2-(4-ethoxyphenyl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(CCc2ccccc2)C(=O)Cc2ccc(OCC)cc2)sc1C
InChIInChI=1S/C25H28N2O4S/c1-4-30-21-13-11-20(12-14-21)17-22(28)27(16-15-19-9-7-6-8-10-19)25-26-23(18(3)32-25)24(29)31-5-2/h6-14H,4-5,15-17H2,1-3H3
InChIKeyLNJZWXKPSDRLRY-UHFFFAOYSA-N
XLogP4.85
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(4-ethoxy-3-methoxybenzoyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55369668
ethyl 2-[(3-methoxybenzoyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55369688
ethyl 2-[2-(4-methoxyphenoxy)propanoyl-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55504650
ethyl 2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55380885
ethyl 5-methyl-2-[(2-methylcyclopropanecarbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
CID 55369710
ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55668642
ethyl 2-[3-(4-fluorophenyl)butanoyl-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55923712
ethyl 5-methyl-2-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
CID 55369577
ethyl 2-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55596655
ethyl 5-methyl-2-[2-phenylethyl-[3-(1-phenylpyrazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate
CID 55435102
ethyl 2-[3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55369791
ethyl 5-methyl-2-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
CID 42892657

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-ethoxyphenyl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-ethoxyphenyl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate (CID 55369514) is ethyl 2-[[2-(4-ethoxyphenyl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-ethoxyphenyl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-ethoxyphenyl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N(CCc2ccccc2)C(=O)Cc2ccc(OCC)cc2)sc1C.
What is the InChIKey of ethyl 2-[[2-(4-ethoxyphenyl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is LNJZWXKPSDRLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-4-30-21-13-11-20(12-14-21)17-22(28)27(16-15-19-9-7-6-8-10-19)25-26-23(18(3)32-25)24(29)31-5-2/h6-14H,4-5,15-17H2,1-3H3.
What are the key properties of ethyl 2-[[2-(4-ethoxyphenyl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate?
ethyl 2-[[2-(4-ethoxyphenyl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 452.58 g/mol, XLogP of 4.85, 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-ethoxyphenyl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55369514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).