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

C20H14ClFN4O2S — CID 50777893

IUPACN-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)cc1F
InChIInChI=1S/C20H14ClFN4O2S/c1-11-6-7-12(8-16(11)22)18(28)23-10-13-9-17(27)26-20(24-13)29-19(25-26)14-4-2-3-5-15(14)21/h2-9H,10H2,1H3,(H,23,28)
InChIKeyZIDRSPRRCJCKMG-UHFFFAOYSA-N
MW428.88 g/mol
LogP3.85
Rot. Bonds4

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

N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-3-fluoro-4-methylbenzamide (PubChem CID 50777893) has the molecular formula C20H14ClFN4O2S and a molecular weight of 428.88 g/mol. Its IUPAC name is N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-3-fluoro-4-methylbenzamide
PubChem CID50777893
Molecular FormulaC20H14ClFN4O2S
Molecular Weight428.88 g/mol
Exact Mass428.05
IUPAC NameN-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)cc1F
InChIInChI=1S/C20H14ClFN4O2S/c1-11-6-7-12(8-16(11)22)18(28)23-10-13-9-17(27)26-20(24-13)29-19(25-26)14-4-2-3-5-15(14)21/h2-9H,10H2,1H3,(H,23,28)
InChIKeyZIDRSPRRCJCKMG-UHFFFAOYSA-N
XLogP3.85
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-chlorophenyl)methyl]-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 4232558
N-(2-butyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-2-chlorobenzamide
CID 18891516
2-chloro-N-(2-isopropyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide
CID 18891564
7-{[4-(4-methylbenzoyl)piperazin-1-yl]methyl}-2-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 16030589
2-Chloro-N-{2-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-6-YL}benzamide
CID 18891549
2-(2-chlorophenyl)-6-(3-fluoro-4-methylbenzoyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183917
N-(4-amino-2-((2-((2-chlorobenzyl)amino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-2-fluorobenzamide
CID 135521504
N-(4-amino-2-((2-((2-chlorobenzyl)amino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-4-fluorobenzamide
CID 135705758
7-{[4-(2-fluorobenzoyl)piperazin-1-yl]methyl}-2-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 22581005
7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50778006
2-(3-chlorophenyl)-7-{[4-(3-fluorobenzoyl)piperazin-1-yl]methyl}-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802848
7-[(4-benzoylpiperazin-1-yl)methyl]-2-(4-fluorophenyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802855

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]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-3-fluoro-4-methylbenzamide (CID 50777893) is N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-3-fluoro-4-methylbenzamide is Cc1ccc(C(=O)NCc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)cc1F.
What is the InChIKey of N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-3-fluoro-4-methylbenzamide?
The InChIKey is ZIDRSPRRCJCKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O2S/c1-11-6-7-12(8-16(11)22)18(28)23-10-13-9-17(27)26-20(24-13)29-19(25-26)14-4-2-3-5-15(14)21/h2-9H,10H2,1H3,(H,23,28).
What are the key properties of N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-3-fluoro-4-methylbenzamide?
N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-3-fluoro-4-methylbenzamide has a molecular weight of 428.88 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 50777893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).