2-(2-ethylphenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide

C23H22N4O4S — CID 50777922

IUPAC2-(2-ethylphenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide
SMILESCCc1ccccc1OCC(=O)NCc1cc(=O)n2nc(-c3ccc(OC)cc3)sc2n1
InChIInChI=1S/C23H22N4O4S/c1-3-15-6-4-5-7-19(15)31-14-20(28)24-13-17-12-21(29)27-23(25-17)32-22(26-27)16-8-10-18(30-2)11-9-16/h4-12H,3,13-14H2,1-2H3,(H,24,28)
InChIKeyIXDVGZPIJWNVHG-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.08
Rot. Bonds8

About 2-(2-ethylphenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide

2-(2-ethylphenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide (PubChem CID 50777922) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-(2-ethylphenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(2-ethylphenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide
PubChem CID50777922
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name2-(2-ethylphenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide
SMILESCCc1ccccc1OCC(=O)NCc1cc(=O)n2nc(-c3ccc(OC)cc3)sc2n1
InChIInChI=1S/C23H22N4O4S/c1-3-15-6-4-5-7-19(15)31-14-20(28)24-13-17-12-21(29)27-23(25-17)32-22(26-27)16-8-10-18(30-2)11-9-16/h4-12H,3,13-14H2,1-2H3,(H,24,28)
InChIKeyIXDVGZPIJWNVHG-UHFFFAOYSA-N
XLogP3.08
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-fluorophenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide
CID 50778022
N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-phenoxyacetamide
CID 50778063
2-(2,4-dimethylphenoxy)-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide
CID 50778103
2-chloro-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide
CID 50778127
1-(2-methoxyphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320971
1-(3,5-dimethoxyphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320980
3,4-dimethoxy-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide
CID 50777977
1-(3-fluorophenyl)-3-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320993
N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(2,3-dimethylphenoxy)acetamide
CID 50777981
2-[2-(aminomethyl)phenoxy]-N-[(4-methoxyphenyl)methyl]acetamide
CID 43822964
2-(2-methoxyphenoxy)-N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]acetamide
CID 23613092
3,4,5-trimethoxy-N-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide
CID 50777884

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylphenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide?
The IUPAC name of 2-(2-ethylphenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide (CID 50777922) is 2-(2-ethylphenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide.
What is the SMILES notation for 2-(2-ethylphenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide?
The canonical SMILES for 2-(2-ethylphenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide is CCc1ccccc1OCC(=O)NCc1cc(=O)n2nc(-c3ccc(OC)cc3)sc2n1.
What is the InChIKey of 2-(2-ethylphenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide?
The InChIKey is IXDVGZPIJWNVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-3-15-6-4-5-7-19(15)31-14-20(28)24-13-17-12-21(29)27-23(25-17)32-22(26-27)16-8-10-18(30-2)11-9-16/h4-12H,3,13-14H2,1-2H3,(H,24,28).
What are the key properties of 2-(2-ethylphenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide?
2-(2-ethylphenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide has a molecular weight of 450.52 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylphenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide is sourced from PubChem (CID 50777922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).