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

C20H22F3N3O3S — CID 71828850

IUPAC1-(2,2-dimethyloxan-4-yl)-6-methyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C2CCOC(C)(C)C2)C(c2ccc(OC(F)(F)F)cc2)S1
InChIInChI=1S/C20H22F3N3O3S/c1-11-24-17-15(18(27)25-26(17)13-8-9-28-19(2,3)10-13)16(30-11)12-4-6-14(7-5-12)29-20(21,22)23/h4-7,13,16H,8-10H2,1-3H3,(H,25,27)
InChIKeyWYKUGNAGJSYPGW-UHFFFAOYSA-N
MW441.48 g/mol
LogP5.09
Rot. Bonds3

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

1-(2,2-dimethyloxan-4-yl)-6-methyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 71828850) has the molecular formula C20H22F3N3O3S and a molecular weight of 441.48 g/mol. Its IUPAC name is 1-(2,2-dimethyloxan-4-yl)-6-methyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name1-(2,2-dimethyloxan-4-yl)-6-methyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID71828850
Molecular FormulaC20H22F3N3O3S
Molecular Weight441.48 g/mol
Exact Mass441.13
IUPAC Name1-(2,2-dimethyloxan-4-yl)-6-methyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C2CCOC(C)(C)C2)C(c2ccc(OC(F)(F)F)cc2)S1
InChIInChI=1S/C20H22F3N3O3S/c1-11-24-17-15(18(27)25-26(17)13-8-9-28-19(2,3)10-13)16(30-11)12-4-6-14(7-5-12)29-20(21,22)23/h4-7,13,16H,8-10H2,1-3H3,(H,25,27)
InChIKeyWYKUGNAGJSYPGW-UHFFFAOYSA-N
XLogP5.09
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyloxan-4-yl)-6-methyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of 1-(2,2-dimethyloxan-4-yl)-6-methyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 71828850) is 1-(2,2-dimethyloxan-4-yl)-6-methyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for 1-(2,2-dimethyloxan-4-yl)-6-methyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for 1-(2,2-dimethyloxan-4-yl)-6-methyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is CC1=Nc2c(c(=O)[nH]n2C2CCOC(C)(C)C2)C(c2ccc(OC(F)(F)F)cc2)S1.
What is the InChIKey of 1-(2,2-dimethyloxan-4-yl)-6-methyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is WYKUGNAGJSYPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3S/c1-11-24-17-15(18(27)25-26(17)13-8-9-28-19(2,3)10-13)16(30-11)12-4-6-14(7-5-12)29-20(21,22)23/h4-7,13,16H,8-10H2,1-3H3,(H,25,27).
What are the key properties of 1-(2,2-dimethyloxan-4-yl)-6-methyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
1-(2,2-dimethyloxan-4-yl)-6-methyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 441.48 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyloxan-4-yl)-6-methyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 71828850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).