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

C22H19ClN4O3S — CID 50777981

IUPACN-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(2,3-dimethylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)NCc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)c1C
InChIInChI=1S/C22H19ClN4O3S/c1-13-6-5-9-18(14(13)2)30-12-19(28)24-11-15-10-20(29)27-22(25-15)31-21(26-27)16-7-3-4-8-17(16)23/h3-10H,11-12H2,1-2H3,(H,24,28)
InChIKeyZFFHDYPMJOWIMX-UHFFFAOYSA-N
MW454.94 g/mol
LogP3.78
Rot. Bonds6

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

N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(2,3-dimethylphenoxy)acetamide (PubChem CID 50777981) has the molecular formula C22H19ClN4O3S and a molecular weight of 454.94 g/mol. Its IUPAC name is N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(2,3-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(2,3-dimethylphenoxy)acetamide
PubChem CID50777981
Molecular FormulaC22H19ClN4O3S
Molecular Weight454.94 g/mol
Exact Mass454.09
IUPAC NameN-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(2,3-dimethylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)NCc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)c1C
InChIInChI=1S/C22H19ClN4O3S/c1-13-6-5-9-18(14(13)2)30-12-19(28)24-11-15-10-20(29)27-22(25-15)31-21(26-27)16-7-3-4-8-17(16)23/h3-10H,11-12H2,1-2H3,(H,24,28)
InChIKeyZFFHDYPMJOWIMX-UHFFFAOYSA-N
XLogP3.78
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-(2-methylphenoxy)acetamide
CID 121123145
2-(2,4-dimethylphenoxy)-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide
CID 50778103
N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-fluorobenzamide
CID 50777925
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
2-(2,3-dimethylphenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide
CID 17027046
2-(2-chlorophenoxy)-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 17274222
7-[(2,3-dimethylphenoxy)methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20874141
2-(3-fluorophenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide
CID 50778022
2-chloro-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide
CID 50778127
1-(3-fluoro-4-methylphenyl)-3-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320943
2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-propan-2-ylacetamide
CID 9300913

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(2,3-dimethylphenoxy)acetamide?
The IUPAC name of N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(2,3-dimethylphenoxy)acetamide (CID 50777981) is N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(2,3-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(2,3-dimethylphenoxy)acetamide?
The canonical SMILES for N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(2,3-dimethylphenoxy)acetamide is Cc1cccc(OCC(=O)NCc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)c1C.
What is the InChIKey of N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(2,3-dimethylphenoxy)acetamide?
The InChIKey is ZFFHDYPMJOWIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3S/c1-13-6-5-9-18(14(13)2)30-12-19(28)24-11-15-10-20(29)27-22(25-15)31-21(26-27)16-7-3-4-8-17(16)23/h3-10H,11-12H2,1-2H3,(H,24,28).
What are the key properties of N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(2,3-dimethylphenoxy)acetamide?
N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(2,3-dimethylphenoxy)acetamide has a molecular weight of 454.94 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(2,3-dimethylphenoxy)acetamide is sourced from PubChem (CID 50777981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).