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

C23H22N4O3S — CID 50778103

IUPAC2-(2,4-dimethylphenoxy)-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide
SMILESCc1ccc(-c2nn3c(=O)cc(CNC(=O)COc4ccc(C)cc4C)nc3s2)cc1
InChIInChI=1S/C23H22N4O3S/c1-14-4-7-17(8-5-14)22-26-27-21(29)11-18(25-23(27)31-22)12-24-20(28)13-30-19-9-6-15(2)10-16(19)3/h4-11H,12-13H2,1-3H3,(H,24,28)
InChIKeySETUIAUWLBTINH-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.44
Rot. Bonds6

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

2-(2,4-dimethylphenoxy)-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide (PubChem CID 50778103) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-(2,4-dimethylphenoxy)-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dimethylphenoxy)-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide
PubChem CID50778103
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name2-(2,4-dimethylphenoxy)-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide
SMILESCc1ccc(-c2nn3c(=O)cc(CNC(=O)COc4ccc(C)cc4C)nc3s2)cc1
InChIInChI=1S/C23H22N4O3S/c1-14-4-7-17(8-5-14)22-26-27-21(29)11-18(25-23(27)31-22)12-24-20(28)13-30-19-9-6-15(2)10-16(19)3/h4-11H,12-13H2,1-3H3,(H,24,28)
InChIKeySETUIAUWLBTINH-UHFFFAOYSA-N
XLogP3.44
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-phenoxyacetamide
CID 50778063
2-(2-ethylphenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide
CID 50777922
3,4-dimethoxy-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide
CID 50777977
2-(3-fluorophenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide
CID 50778022
1-(3-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320974
N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(2,3-dimethylphenoxy)acetamide
CID 50777981
1-(3,5-dimethoxyphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320980
3,4,5-trimethoxy-N-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide
CID 50777884
1-(5-chloro-2-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320970
1-(3-fluorophenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320959
1-(3-chlorophenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320957
2-(2,4-dimethylphenoxy)-N-ethylacetamide
CID 965411

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenoxy)-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide?
The IUPAC name of 2-(2,4-dimethylphenoxy)-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide (CID 50778103) is 2-(2,4-dimethylphenoxy)-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide.
What is the SMILES notation for 2-(2,4-dimethylphenoxy)-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide?
The canonical SMILES for 2-(2,4-dimethylphenoxy)-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide is Cc1ccc(-c2nn3c(=O)cc(CNC(=O)COc4ccc(C)cc4C)nc3s2)cc1.
What is the InChIKey of 2-(2,4-dimethylphenoxy)-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide?
The InChIKey is SETUIAUWLBTINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-14-4-7-17(8-5-14)22-26-27-21(29)11-18(25-23(27)31-22)12-24-20(28)13-30-19-9-6-15(2)10-16(19)3/h4-11H,12-13H2,1-3H3,(H,24,28).
What are the key properties of 2-(2,4-dimethylphenoxy)-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide?
2-(2,4-dimethylphenoxy)-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide has a molecular weight of 434.52 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenoxy)-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide is sourced from PubChem (CID 50778103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).