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

C22H20N4O4S — CID 50777977

IUPAC3,4-dimethoxy-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2cc(=O)n3nc(-c4ccc(C)cc4)sc3n2)cc1OC
InChIInChI=1S/C22H20N4O4S/c1-13-4-6-14(7-5-13)21-25-26-19(27)11-16(24-22(26)31-21)12-23-20(28)15-8-9-17(29-2)18(10-15)30-3/h4-11H,12H2,1-3H3,(H,23,28)
InChIKeyNUQDVWLUXQHPAS-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.07
Rot. Bonds6

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

3,4-dimethoxy-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide (PubChem CID 50777977) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide
PubChem CID50777977
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name3,4-dimethoxy-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2cc(=O)n3nc(-c4ccc(C)cc4)sc3n2)cc1OC
InChIInChI=1S/C22H20N4O4S/c1-13-4-6-14(7-5-13)21-25-26-19(27)11-16(24-22(26)31-21)12-23-20(28)15-8-9-17(29-2)18(10-15)30-3/h4-11H,12H2,1-3H3,(H,23,28)
InChIKeyNUQDVWLUXQHPAS-UHFFFAOYSA-N
XLogP3.07
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-(2-methoxyphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320971
2-(2,4-dimethylphenoxy)-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide
CID 50778103
1-(3,5-dimethoxyphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320980
N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-phenoxyacetamide
CID 50778063
2-chloro-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide
CID 50778127
1-(3-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320974
3,4-dimethoxy-N-[(2-methyl-1,3-oxazol-4-yl)methyl]benzamide
CID 110714594
2-(2-ethylphenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide
CID 50777922
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
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

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide (CID 50777977) is 3,4-dimethoxy-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide is COc1ccc(C(=O)NCc2cc(=O)n3nc(-c4ccc(C)cc4)sc3n2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide?
The InChIKey is NUQDVWLUXQHPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-13-4-6-14(7-5-13)21-25-26-19(27)11-16(24-22(26)31-21)12-23-20(28)15-8-9-17(29-2)18(10-15)30-3/h4-11H,12H2,1-3H3,(H,23,28).
What are the key properties of 3,4-dimethoxy-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide?
3,4-dimethoxy-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide has a molecular weight of 436.49 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide is sourced from PubChem (CID 50777977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).