[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate

C21H26N2O5S — CID 4791694

IUPAC[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate
SMILESCCOc1ccc(-c2nc(COC(=O)CN3CCCCCC3=O)cs2)cc1OC
InChIInChI=1S/C21H26N2O5S/c1-3-27-17-9-8-15(11-18(17)26-2)21-22-16(14-29-21)13-28-20(25)12-23-10-6-4-5-7-19(23)24/h8-9,11,14H,3-7,10,12-13H2,1-2H3
InChIKeyYIUCTQDXIWESHY-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.66
Rot. Bonds8

About [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate

[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate (PubChem CID 4791694) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate.

Molecular Properties

Compound Name[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate
PubChem CID4791694
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate
SMILESCCOc1ccc(-c2nc(COC(=O)CN3CCCCCC3=O)cs2)cc1OC
InChIInChI=1S/C21H26N2O5S/c1-3-27-17-9-8-15(11-18(17)26-2)21-22-16(14-29-21)13-28-20(25)12-23-10-6-4-5-7-19(23)24/h8-9,11,14H,3-7,10,12-13H2,1-2H3
InChIKeyYIUCTQDXIWESHY-UHFFFAOYSA-N
XLogP3.66
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 30043651
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 16603241
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516068
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 38207689
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 16567274
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 30043518
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl thiophene-2-carboxylate
CID 4800176
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate
CID 7727764
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 30933703
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(1H-indol-3-yl)propanoate
CID 4855143
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 30046828
(2-phenyl-1,3-thiazol-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7416076

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate?
The IUPAC name of [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate (CID 4791694) is [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate.
What is the SMILES notation for [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate?
The canonical SMILES for [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate is CCOc1ccc(-c2nc(COC(=O)CN3CCCCCC3=O)cs2)cc1OC.
What is the InChIKey of [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate?
The InChIKey is YIUCTQDXIWESHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-3-27-17-9-8-15(11-18(17)26-2)21-22-16(14-29-21)13-28-20(25)12-23-10-6-4-5-7-19(23)24/h8-9,11,14H,3-7,10,12-13H2,1-2H3.
What are the key properties of [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate?
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate has a molecular weight of 418.52 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate is sourced from PubChem (CID 4791694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).