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

C21H15F3N4O2S — CID 50777919

IUPACN-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(trifluoromethyl)benzamide
SMILESCc1cccc(-c2nn3c(=O)cc(CNC(=O)c4ccccc4C(F)(F)F)nc3s2)c1
InChIInChI=1S/C21H15F3N4O2S/c1-12-5-4-6-13(9-12)19-27-28-17(29)10-14(26-20(28)31-19)11-25-18(30)15-7-2-3-8-16(15)21(22,23)24/h2-10H,11H2,1H3,(H,25,30)
InChIKeyKQVXYGMKKHFVHB-UHFFFAOYSA-N
MW444.44 g/mol
LogP4.08
Rot. Bonds4

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

N-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(trifluoromethyl)benzamide (PubChem CID 50777919) has the molecular formula C21H15F3N4O2S and a molecular weight of 444.44 g/mol. Its IUPAC name is N-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(trifluoromethyl)benzamide
PubChem CID50777919
Molecular FormulaC21H15F3N4O2S
Molecular Weight444.44 g/mol
Exact Mass444.09
IUPAC NameN-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(trifluoromethyl)benzamide
SMILESCc1cccc(-c2nn3c(=O)cc(CNC(=O)c4ccccc4C(F)(F)F)nc3s2)c1
InChIInChI=1S/C21H15F3N4O2S/c1-12-5-4-6-13(9-12)19-27-28-17(29)10-14(26-20(28)31-19)11-25-18(30)15-7-2-3-8-16(15)21(22,23)24/h2-10H,11H2,1H3,(H,25,30)
InChIKeyKQVXYGMKKHFVHB-UHFFFAOYSA-N
XLogP4.08
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(trifluoromethyl)benzamide (CID 50777919) is N-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(trifluoromethyl)benzamide is Cc1cccc(-c2nn3c(=O)cc(CNC(=O)c4ccccc4C(F)(F)F)nc3s2)c1.
What is the InChIKey of N-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(trifluoromethyl)benzamide?
The InChIKey is KQVXYGMKKHFVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2S/c1-12-5-4-6-13(9-12)19-27-28-17(29)10-14(26-20(28)31-19)11-25-18(30)15-7-2-3-8-16(15)21(22,23)24/h2-10H,11H2,1H3,(H,25,30).
What are the key properties of N-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(trifluoromethyl)benzamide?
N-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(trifluoromethyl)benzamide has a molecular weight of 444.44 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 50777919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).