[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylpropanoate

C22H22N2O3S — CID 25161612

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylpropanoate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)CCc2ccccc2)cs1
InChIInChI=1S/C22H22N2O3S/c1-16-7-5-6-10-19(16)24-20(25)13-21-23-18(15-28-21)14-27-22(26)12-11-17-8-3-2-4-9-17/h2-10,15H,11-14H2,1H3,(H,24,25)
InChIKeyNAIHWHVKGFTTQO-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.31
Rot. Bonds8

About [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylpropanoate

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylpropanoate (PubChem CID 25161612) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylpropanoate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylpropanoate
PubChem CID25161612
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylpropanoate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)CCc2ccccc2)cs1
InChIInChI=1S/C22H22N2O3S/c1-16-7-5-6-10-19(16)24-20(25)13-21-23-18(15-28-21)14-27-22(26)12-11-17-8-3-2-4-9-17/h2-10,15H,11-14H2,1H3,(H,24,25)
InChIKeyNAIHWHVKGFTTQO-UHFFFAOYSA-N
XLogP4.31
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylbutanoate
CID 25163377
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3-fluorophenyl)acetate
CID 55324992
[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-thiophen-3-ylpropanoate
CID 55373574
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 46561251
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 4780773
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methoxybenzoate
CID 2648465
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate
CID 2649257
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4-dihydroxybenzoate
CID 7500956
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-fluorobenzoyl)amino]acetate
CID 2535825
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate
CID 38170485
2-[2-(methoxymethyl)-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide
CID 110374734
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 4858226

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylpropanoate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylpropanoate (CID 25161612) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylpropanoate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylpropanoate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylpropanoate is Cc1ccccc1NC(=O)Cc1nc(COC(=O)CCc2ccccc2)cs1.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylpropanoate?
The InChIKey is NAIHWHVKGFTTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-16-7-5-6-10-19(16)24-20(25)13-21-23-18(15-28-21)14-27-22(26)12-11-17-8-3-2-4-9-17/h2-10,15H,11-14H2,1H3,(H,24,25).
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylpropanoate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylpropanoate has a molecular weight of 394.50 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylpropanoate is sourced from PubChem (CID 25161612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).