6-methyl-1-(oxan-4-yl)-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

C18H18F3N3O3S — CID 71706457

IUPAC6-methyl-1-(oxan-4-yl)-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C2CCOCC2)C(c2ccc(OC(F)(F)F)cc2)S1
InChIInChI=1S/C18H18F3N3O3S/c1-10-22-16-14(17(25)23-24(16)12-6-8-26-9-7-12)15(28-10)11-2-4-13(5-3-11)27-18(19,20)21/h2-5,12,15H,6-9H2,1H3,(H,23,25)
InChIKeyWOMILLNTNHDEJJ-UHFFFAOYSA-N
MW413.42 g/mol
LogP4.31
Rot. Bonds3

About 6-methyl-1-(oxan-4-yl)-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

6-methyl-1-(oxan-4-yl)-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 71706457) has the molecular formula C18H18F3N3O3S and a molecular weight of 413.42 g/mol. Its IUPAC name is 6-methyl-1-(oxan-4-yl)-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name6-methyl-1-(oxan-4-yl)-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID71706457
Molecular FormulaC18H18F3N3O3S
Molecular Weight413.42 g/mol
Exact Mass413.10
IUPAC Name6-methyl-1-(oxan-4-yl)-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C2CCOCC2)C(c2ccc(OC(F)(F)F)cc2)S1
InChIInChI=1S/C18H18F3N3O3S/c1-10-22-16-14(17(25)23-24(16)12-6-8-26-9-7-12)15(28-10)11-2-4-13(5-3-11)27-18(19,20)21/h2-5,12,15H,6-9H2,1H3,(H,23,25)
InChIKeyWOMILLNTNHDEJJ-UHFFFAOYSA-N
XLogP4.31
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(oxan-4-yl)-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of 6-methyl-1-(oxan-4-yl)-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 71706457) is 6-methyl-1-(oxan-4-yl)-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for 6-methyl-1-(oxan-4-yl)-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for 6-methyl-1-(oxan-4-yl)-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is CC1=Nc2c(c(=O)[nH]n2C2CCOCC2)C(c2ccc(OC(F)(F)F)cc2)S1.
What is the InChIKey of 6-methyl-1-(oxan-4-yl)-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is WOMILLNTNHDEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3S/c1-10-22-16-14(17(25)23-24(16)12-6-8-26-9-7-12)15(28-10)11-2-4-13(5-3-11)27-18(19,20)21/h2-5,12,15H,6-9H2,1H3,(H,23,25).
What are the key properties of 6-methyl-1-(oxan-4-yl)-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
6-methyl-1-(oxan-4-yl)-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 413.42 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(oxan-4-yl)-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 71706457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).