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

C24H26N2O5S — CID 4791518

IUPAC[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCc2csc(CC(=O)Nc3ccc(C)cc3)n2)cc1OC
InChIInChI=1S/C24H26N2O5S/c1-16-4-8-18(9-5-16)25-22(27)13-23-26-19(15-32-23)14-31-24(28)11-7-17-6-10-20(29-2)21(12-17)30-3/h4-6,8-10,12,15H,7,11,13-14H2,1-3H3,(H,25,27)
InChIKeyFCHHPFJZSLDXDV-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.33
Rot. Bonds10

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

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 4791518) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(3,4-dimethoxyphenyl)propanoate
PubChem CID4791518
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCc2csc(CC(=O)Nc3ccc(C)cc3)n2)cc1OC
InChIInChI=1S/C24H26N2O5S/c1-16-4-8-18(9-5-16)25-22(27)13-23-26-19(15-32-23)14-31-24(28)11-7-17-6-10-20(29-2)21(12-17)30-3/h4-6,8-10,12,15H,7,11,13-14H2,1-3H3,(H,25,27)
InChIKeyFCHHPFJZSLDXDV-UHFFFAOYSA-N
XLogP4.33
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(3,4-dimethoxyphenyl)propanoate?
The IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(3,4-dimethoxyphenyl)propanoate (CID 4791518) is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(3,4-dimethoxyphenyl)propanoate is COc1ccc(CCC(=O)OCc2csc(CC(=O)Nc3ccc(C)cc3)n2)cc1OC.
What is the InChIKey of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(3,4-dimethoxyphenyl)propanoate?
The InChIKey is FCHHPFJZSLDXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-16-4-8-18(9-5-16)25-22(27)13-23-26-19(15-32-23)14-31-24(28)11-7-17-6-10-20(29-2)21(12-17)30-3/h4-6,8-10,12,15H,7,11,13-14H2,1-3H3,(H,25,27).
What are the key properties of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(3,4-dimethoxyphenyl)propanoate?
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 454.55 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 4791518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).