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

C20H15ClN4O3S — CID 50778127

IUPAC2-chloro-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide
SMILESCOc1ccc(-c2nn3c(=O)cc(CNC(=O)c4ccccc4Cl)nc3s2)cc1
InChIInChI=1S/C20H15ClN4O3S/c1-28-14-8-6-12(7-9-14)19-24-25-17(26)10-13(23-20(25)29-19)11-22-18(27)15-4-2-3-5-16(15)21/h2-10H,11H2,1H3,(H,22,27)
InChIKeyDTOFAMFFTXMWLA-UHFFFAOYSA-N
MW426.89 g/mol
LogP3.41
Rot. Bonds5

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

2-chloro-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide (PubChem CID 50778127) has the molecular formula C20H15ClN4O3S and a molecular weight of 426.89 g/mol. Its IUPAC name is 2-chloro-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide
PubChem CID50778127
Molecular FormulaC20H15ClN4O3S
Molecular Weight426.89 g/mol
Exact Mass426.06
IUPAC Name2-chloro-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide
SMILESCOc1ccc(-c2nn3c(=O)cc(CNC(=O)c4ccccc4Cl)nc3s2)cc1
InChIInChI=1S/C20H15ClN4O3S/c1-28-14-8-6-12(7-9-14)19-24-25-17(26)10-13(23-20(25)29-19)11-22-18(27)15-4-2-3-5-16(15)21/h2-10H,11H2,1H3,(H,22,27)
InChIKeyDTOFAMFFTXMWLA-UHFFFAOYSA-N
XLogP3.41
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.89
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-fluorobenzamide
CID 50777925
2-(2-ethylphenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide
CID 50777922
1-(3,5-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
2-(3-fluorophenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide
CID 50778022
1-(2-methoxyphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320971
1-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46321014
N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-phenoxyacetamide
CID 50778063
7-[(4-methoxyphenyl)sulfanylmethyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20874092
N-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(trifluoromethyl)benzamide
CID 50777919
1-(3-chlorophenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320957

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide?
The IUPAC name of 2-chloro-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide (CID 50778127) is 2-chloro-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide is COc1ccc(-c2nn3c(=O)cc(CNC(=O)c4ccccc4Cl)nc3s2)cc1.
What is the InChIKey of 2-chloro-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide?
The InChIKey is DTOFAMFFTXMWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O3S/c1-28-14-8-6-12(7-9-14)19-24-25-17(26)10-13(23-20(25)29-19)11-22-18(27)15-4-2-3-5-16(15)21/h2-10H,11H2,1H3,(H,22,27).
What are the key properties of 2-chloro-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide?
2-chloro-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide has a molecular weight of 426.89 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide is sourced from PubChem (CID 50778127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).