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

C18H19F2N3O3S — CID 97264709

IUPAC(4S)-4-[3-(difluoromethoxy)phenyl]-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C2CCOCC2)[C@H](c2cccc(OC(F)F)c2)S1
InChIInChI=1S/C18H19F2N3O3S/c1-10-21-16-14(17(24)22-23(16)12-5-7-25-8-6-12)15(27-10)11-3-2-4-13(9-11)26-18(19)20/h2-4,9,12,15,18H,5-8H2,1H3,(H,22,24)/t15-/m0/s1
InChIKeyMDIJSFUBFYHLGB-HNNXBMFYSA-N
MW395.43 g/mol
LogP4.02
Rot. Bonds4

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

(4S)-4-[3-(difluoromethoxy)phenyl]-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 97264709) has the molecular formula C18H19F2N3O3S and a molecular weight of 395.43 g/mol. Its IUPAC name is (4S)-4-[3-(difluoromethoxy)phenyl]-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name(4S)-4-[3-(difluoromethoxy)phenyl]-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID97264709
Molecular FormulaC18H19F2N3O3S
Molecular Weight395.43 g/mol
Exact Mass395.11
IUPAC Name(4S)-4-[3-(difluoromethoxy)phenyl]-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C2CCOCC2)[C@H](c2cccc(OC(F)F)c2)S1
InChIInChI=1S/C18H19F2N3O3S/c1-10-21-16-14(17(24)22-23(16)12-5-7-25-8-6-12)15(27-10)11-3-2-4-13(9-11)26-18(19)20/h2-4,9,12,15,18H,5-8H2,1H3,(H,22,24)/t15-/m0/s1
InChIKeyMDIJSFUBFYHLGB-HNNXBMFYSA-N
XLogP4.02
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-1-cyclohexyl-6-methyl-4-(3-propan-2-yloxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97037529
(4R)-6-methyl-1-(oxan-4-yl)-4-quinoxalin-6-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97265554
1-cyclopentyl-4-(3-hydroxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 56761865
(4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97263851
1-cyclohexyl-4-(3-hydroxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 56763006
(4S)-6-methyl-1-(oxan-4-yl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97266037
(4S)-6-methyl-1-(oxan-4-yl)-4-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97267011
1-cycloheptyl-4-(3,4-difluorophenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 91972882
(4R)-1-cycloheptyl-4-(3,4-dimethoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 95391703
4-(1,3-benzodioxol-5-yl)-1-cycloheptyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 91972835
4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 91972825
(4S)-6-methyl-4-(2-methylpropyl)-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97264855

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-(difluoromethoxy)phenyl]-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of (4S)-4-[3-(difluoromethoxy)phenyl]-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 97264709) is (4S)-4-[3-(difluoromethoxy)phenyl]-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for (4S)-4-[3-(difluoromethoxy)phenyl]-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for (4S)-4-[3-(difluoromethoxy)phenyl]-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is CC1=Nc2c(c(=O)[nH]n2C2CCOCC2)[C@H](c2cccc(OC(F)F)c2)S1.
What is the InChIKey of (4S)-4-[3-(difluoromethoxy)phenyl]-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is MDIJSFUBFYHLGB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19F2N3O3S/c1-10-21-16-14(17(24)22-23(16)12-5-7-25-8-6-12)15(27-10)11-3-2-4-13(9-11)26-18(19)20/h2-4,9,12,15,18H,5-8H2,1H3,(H,22,24)/t15-/m0/s1.
What are the key properties of (4S)-4-[3-(difluoromethoxy)phenyl]-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
(4S)-4-[3-(difluoromethoxy)phenyl]-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 395.43 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-(difluoromethoxy)phenyl]-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 97264709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).