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

C20H12ClF3N4O2S — CID 50777892

IUPACN-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NCc1cc(=O)n2nc(-c3ccccc3Cl)sc2n1)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H12ClF3N4O2S/c21-15-8-4-2-6-13(15)18-27-28-16(29)9-11(26-19(28)31-18)10-25-17(30)12-5-1-3-7-14(12)20(22,23)24/h1-9H,10H2,(H,25,30)
InChIKeyXJLSXDNKGDOJSZ-UHFFFAOYSA-N
MW464.86 g/mol
LogP4.42
Rot. Bonds4

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

N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(trifluoromethyl)benzamide (PubChem CID 50777892) has the molecular formula C20H12ClF3N4O2S and a molecular weight of 464.86 g/mol. Its IUPAC name is N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(trifluoromethyl)benzamide
PubChem CID50777892
Molecular FormulaC20H12ClF3N4O2S
Molecular Weight464.86 g/mol
Exact Mass464.03
IUPAC NameN-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NCc1cc(=O)n2nc(-c3ccccc3Cl)sc2n1)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H12ClF3N4O2S/c21-15-8-4-2-6-13(15)18-27-28-16(29)9-11(26-19(28)31-18)10-25-17(30)12-5-1-3-7-14(12)20(22,23)24/h1-9H,10H2,(H,25,30)
InChIKeyXJLSXDNKGDOJSZ-UHFFFAOYSA-N
XLogP4.42
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.86
LogP ≤ 54.42
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
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
2-(2-chlorophenyl)-7-{[4-(4-fluorobenzoyl)piperazin-1-yl]methyl}-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803109
2-(2-chlorophenyl)-7-{[4-(2-fluorobenzoyl)piperazin-1-yl]methyl}-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803222
7-{[4-(4-chlorobenzoyl)piperazin-1-yl]methyl}-2-(2-fluorophenyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803226
7-{[4-(3-chlorobenzoyl)piperazin-1-yl]methyl}-2-(3-fluorophenyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803231
6-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazine-2-carboxamide
CID 141534025
N-[(6S,7R)-2-(2-chlorophenyl)-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]benzamide
CID 9982542
N-[(6S,7R)-2-(2-chlorophenyl)-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide
CID 10319773
N-{[2-(2-chlorophenyl)-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl}-4-fluorobenzamide
CID 50777872

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-(trifluoromethyl)benzamide?
The IUPAC name of N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(trifluoromethyl)benzamide (CID 50777892) is N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(trifluoromethyl)benzamide is O=C(NCc1cc(=O)n2nc(-c3ccccc3Cl)sc2n1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(trifluoromethyl)benzamide?
The InChIKey is XJLSXDNKGDOJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N4O2S/c21-15-8-4-2-6-13(15)18-27-28-16(29)9-11(26-19(28)31-18)10-25-17(30)12-5-1-3-7-14(12)20(22,23)24/h1-9H,10H2,(H,25,30).
What are the key properties of N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(trifluoromethyl)benzamide?
N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(trifluoromethyl)benzamide has a molecular weight of 464.86 g/mol, XLogP of 4.42, 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]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 50777892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).