2-[7-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide

C18H18F3N5O2S — CID 118010905

IUPAC2-[7-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide
SMILESCNC(=O)Cc1c(C)sc2nc(Cn3nc(C(F)(F)F)cc3C3CC3)cc(=O)n12
InChIInChI=1S/C18H18F3N5O2S/c1-9-12(7-15(27)22-2)26-16(28)5-11(23-17(26)29-9)8-25-13(10-3-4-10)6-14(24-25)18(19,20)21/h5-6,10H,3-4,7-8H2,1-2H3,(H,22,27)
InChIKeyNTONZUGNOSVRSX-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.49
Rot. Bonds5

About 2-[7-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide

2-[7-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide (PubChem CID 118010905) has the molecular formula C18H18F3N5O2S and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-[7-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[7-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide
PubChem CID118010905
Molecular FormulaC18H18F3N5O2S
Molecular Weight425.44 g/mol
Exact Mass425.11
IUPAC Name2-[7-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide
SMILESCNC(=O)Cc1c(C)sc2nc(Cn3nc(C(F)(F)F)cc3C3CC3)cc(=O)n12
InChIInChI=1S/C18H18F3N5O2S/c1-9-12(7-15(27)22-2)26-16(28)5-11(23-17(26)29-9)8-25-13(10-3-4-10)6-14(24-25)18(19,20)21/h5-6,10H,3-4,7-8H2,1-2H3,(H,22,27)
InChIKeyNTONZUGNOSVRSX-UHFFFAOYSA-N
XLogP2.49
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide?
The IUPAC name of 2-[7-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide (CID 118010905) is 2-[7-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[7-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[7-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide is CNC(=O)Cc1c(C)sc2nc(Cn3nc(C(F)(F)F)cc3C3CC3)cc(=O)n12.
What is the InChIKey of 2-[7-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide?
The InChIKey is NTONZUGNOSVRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2S/c1-9-12(7-15(27)22-2)26-16(28)5-11(23-17(26)29-9)8-25-13(10-3-4-10)6-14(24-25)18(19,20)21/h5-6,10H,3-4,7-8H2,1-2H3,(H,22,27).
What are the key properties of 2-[7-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide?
2-[7-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide has a molecular weight of 425.44 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 118010905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).