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

C20H23F2N3O3S — CID 71828440

IUPAC4-[3-(difluoromethoxy)phenyl]-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C2CCOC(C)(C)C2)C(c2cccc(OC(F)F)c2)S1
InChIInChI=1S/C20H23F2N3O3S/c1-11-23-17-15(16(29-11)12-5-4-6-14(9-12)28-19(21)22)18(26)24-25(17)13-7-8-27-20(2,3)10-13/h4-6,9,13,16,19H,7-8,10H2,1-3H3,(H,24,26)
InChIKeyHLYYHQLIGMENQV-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.79
Rot. Bonds4

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

4-[3-(difluoromethoxy)phenyl]-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 71828440) has the molecular formula C20H23F2N3O3S and a molecular weight of 423.49 g/mol. Its IUPAC name is 4-[3-(difluoromethoxy)phenyl]-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name4-[3-(difluoromethoxy)phenyl]-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID71828440
Molecular FormulaC20H23F2N3O3S
Molecular Weight423.49 g/mol
Exact Mass423.14
IUPAC Name4-[3-(difluoromethoxy)phenyl]-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C2CCOC(C)(C)C2)C(c2cccc(OC(F)F)c2)S1
InChIInChI=1S/C20H23F2N3O3S/c1-11-23-17-15(16(29-11)12-5-4-6-14(9-12)28-19(21)22)18(26)24-25(17)13-7-8-27-20(2,3)10-13/h4-6,9,13,16,19H,7-8,10H2,1-3H3,(H,24,26)
InChIKeyHLYYHQLIGMENQV-UHFFFAOYSA-N
XLogP4.79
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethoxy)phenyl]-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of 4-[3-(difluoromethoxy)phenyl]-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 71828440) is 4-[3-(difluoromethoxy)phenyl]-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for 4-[3-(difluoromethoxy)phenyl]-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for 4-[3-(difluoromethoxy)phenyl]-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is CC1=Nc2c(c(=O)[nH]n2C2CCOC(C)(C)C2)C(c2cccc(OC(F)F)c2)S1.
What is the InChIKey of 4-[3-(difluoromethoxy)phenyl]-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is HLYYHQLIGMENQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O3S/c1-11-23-17-15(16(29-11)12-5-4-6-14(9-12)28-19(21)22)18(26)24-25(17)13-7-8-27-20(2,3)10-13/h4-6,9,13,16,19H,7-8,10H2,1-3H3,(H,24,26).
What are the key properties of 4-[3-(difluoromethoxy)phenyl]-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
4-[3-(difluoromethoxy)phenyl]-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 423.49 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethoxy)phenyl]-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 71828440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).