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

C20H24FN3O3S — CID 71828304

IUPAC1-(2,2-dimethyloxan-4-yl)-4-(2-fluoro-4-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCOc1ccc(C2SC(C)=Nc3c2c(=O)[nH]n3C2CCOC(C)(C)C2)c(F)c1
InChIInChI=1S/C20H24FN3O3S/c1-11-22-18-16(17(28-11)14-6-5-13(26-4)9-15(14)21)19(25)23-24(18)12-7-8-27-20(2,3)10-12/h5-6,9,12,17H,7-8,10H2,1-4H3,(H,23,25)
InChIKeyUZKJVLBIWQEWFS-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.34
Rot. Bonds3

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

1-(2,2-dimethyloxan-4-yl)-4-(2-fluoro-4-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 71828304) has the molecular formula C20H24FN3O3S and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-(2,2-dimethyloxan-4-yl)-4-(2-fluoro-4-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name1-(2,2-dimethyloxan-4-yl)-4-(2-fluoro-4-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID71828304
Molecular FormulaC20H24FN3O3S
Molecular Weight405.50 g/mol
Exact Mass405.15
IUPAC Name1-(2,2-dimethyloxan-4-yl)-4-(2-fluoro-4-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCOc1ccc(C2SC(C)=Nc3c2c(=O)[nH]n3C2CCOC(C)(C)C2)c(F)c1
InChIInChI=1S/C20H24FN3O3S/c1-11-22-18-16(17(28-11)14-6-5-13(26-4)9-15(14)21)19(25)23-24(18)12-7-8-27-20(2,3)10-12/h5-6,9,12,17H,7-8,10H2,1-4H3,(H,23,25)
InChIKeyUZKJVLBIWQEWFS-UHFFFAOYSA-N
XLogP4.34
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.34
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)-4-(2-fluoro-4-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of 1-(2,2-dimethyloxan-4-yl)-4-(2-fluoro-4-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 71828304) is 1-(2,2-dimethyloxan-4-yl)-4-(2-fluoro-4-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for 1-(2,2-dimethyloxan-4-yl)-4-(2-fluoro-4-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for 1-(2,2-dimethyloxan-4-yl)-4-(2-fluoro-4-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is COc1ccc(C2SC(C)=Nc3c2c(=O)[nH]n3C2CCOC(C)(C)C2)c(F)c1.
What is the InChIKey of 1-(2,2-dimethyloxan-4-yl)-4-(2-fluoro-4-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is UZKJVLBIWQEWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3S/c1-11-22-18-16(17(28-11)14-6-5-13(26-4)9-15(14)21)19(25)23-24(18)12-7-8-27-20(2,3)10-12/h5-6,9,12,17H,7-8,10H2,1-4H3,(H,23,25).
What are the key properties of 1-(2,2-dimethyloxan-4-yl)-4-(2-fluoro-4-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
1-(2,2-dimethyloxan-4-yl)-4-(2-fluoro-4-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 405.50 g/mol, XLogP of 4.34, 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)-4-(2-fluoro-4-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 71828304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).