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

C19H20F3N3O2S — CID 97426117

IUPAC(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@@H](c2ccc(F)c(F)c2F)S1
InChIInChI=1S/C19H20F3N3O2S/c1-9-23-17-13(16(28-9)11-4-5-12(20)15(22)14(11)21)18(26)24-25(17)10-6-7-27-19(2,3)8-10/h4-5,10,16H,6-8H2,1-3H3,(H,24,26)/t10-,16+/m0/s1
InChIKeyFGWCDZCYJMPXTM-MGPLVRAMSA-N
MW411.45 g/mol
LogP4.61
Rot. Bonds2

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

(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 97426117) has the molecular formula C19H20F3N3O2S and a molecular weight of 411.45 g/mol. Its IUPAC name is (4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID97426117
Molecular FormulaC19H20F3N3O2S
Molecular Weight411.45 g/mol
Exact Mass411.12
IUPAC Name(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@@H](c2ccc(F)c(F)c2F)S1
InChIInChI=1S/C19H20F3N3O2S/c1-9-23-17-13(16(28-9)11-4-5-12(20)15(22)14(11)21)18(26)24-25(17)10-6-7-27-19(2,3)8-10/h4-5,10,16H,6-8H2,1-3H3,(H,24,26)/t10-,16+/m0/s1
InChIKeyFGWCDZCYJMPXTM-MGPLVRAMSA-N
XLogP4.61
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-(2,4-dichlorophenyl)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426438
(4S)-4-(4-bromo-2-fluorophenyl)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426020
4-(3,4-difluorophenyl)-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 75356647
(4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2-oxo-1H-pyridin-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426254
1-(2,2-dimethyloxan-4-yl)-6-methyl-4-(2-oxo-1H-pyridin-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 71828738
(4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-4-quinoxalin-5-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426120
(4R)-4-(2,3-dimethoxyphenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97267010
(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(4-methoxynaphthalen-1-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97425776
(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2-oxo-1H-quinolin-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97425803
4-[(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]benzoic acid
CID 97426652
(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(2,3,4-trifluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426783
(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-pyrazolo[1,5-a]pyrimidin-3-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426139

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of (4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 97426117) is (4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for (4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for (4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@@H](c2ccc(F)c(F)c2F)S1.
What is the InChIKey of (4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is FGWCDZCYJMPXTM-MGPLVRAMSA-N. The full InChI is InChI=1S/C19H20F3N3O2S/c1-9-23-17-13(16(28-9)11-4-5-12(20)15(22)14(11)21)18(26)24-25(17)10-6-7-27-19(2,3)8-10/h4-5,10,16H,6-8H2,1-3H3,(H,24,26)/t10-,16+/m0/s1.
What are the key properties of (4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 411.45 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 97426117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).