[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate

C26H30N2O6S — CID 55314856

IUPAC[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OCc2csc(N(C(C)=O)c3ccc(C)c(C)c3)n2)cc(OC)c1OC
InChIInChI=1S/C26H30N2O6S/c1-16-7-9-21(11-17(16)2)28(18(3)29)26-27-20(15-35-26)14-34-24(30)10-8-19-12-22(31-4)25(33-6)23(13-19)32-5/h7,9,11-13,15H,8,10,14H2,1-6H3
InChIKeyZJEYKXOMNCROIG-UHFFFAOYSA-N
MW498.60 g/mol
LogP5.15
Rot. Bonds10

About [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate

[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate (PubChem CID 55314856) has the molecular formula C26H30N2O6S and a molecular weight of 498.60 g/mol. Its IUPAC name is [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate
PubChem CID55314856
Molecular FormulaC26H30N2O6S
Molecular Weight498.60 g/mol
Exact Mass498.18
IUPAC Name[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OCc2csc(N(C(C)=O)c3ccc(C)c(C)c3)n2)cc(OC)c1OC
InChIInChI=1S/C26H30N2O6S/c1-16-7-9-21(11-17(16)2)28(18(3)29)26-27-20(15-35-26)14-34-24(30)10-8-19-12-22(31-4)25(33-6)23(13-19)32-5/h7,9,11-13,15H,8,10,14H2,1-6H3
InChIKeyZJEYKXOMNCROIG-UHFFFAOYSA-N
XLogP5.15
TPSA87.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(4-methoxyphenoxy)butanoate
CID 55306608
(2-phenyl-1,3-thiazol-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 7776265
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 7695936
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 2121621
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate
CID 7958041
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
CID 9386904
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-methylbenzoate
CID 7785928
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,5-dimethylfuran-3-carboxylate
CID 7419085
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,5-dichlorobenzoate
CID 55313959
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate
CID 55313046
[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(3,4-dimethylphenyl)acetate
CID 8527095
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)acetate
CID 7704963

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate (CID 55314856) is [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate is COc1cc(CCC(=O)OCc2csc(N(C(C)=O)c3ccc(C)c(C)c3)n2)cc(OC)c1OC.
What is the InChIKey of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate?
The InChIKey is ZJEYKXOMNCROIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O6S/c1-16-7-9-21(11-17(16)2)28(18(3)29)26-27-20(15-35-26)14-34-24(30)10-8-19-12-22(31-4)25(33-6)23(13-19)32-5/h7,9,11-13,15H,8,10,14H2,1-6H3.
What are the key properties of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate?
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate has a molecular weight of 498.60 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 55314856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).