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

C16H25N3O2S — CID 97426576

IUPAC(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-4-propan-2-yl-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](C(C)C)S1
InChIInChI=1S/C16H25N3O2S/c1-9(2)13-12-14(17-10(3)22-13)19(18-15(12)20)11-6-7-21-16(4,5)8-11/h9,11,13H,6-8H2,1-5H3,(H,18,20)/t11-,13+/m1/s1
InChIKeySEOCZJVLWDBOQT-YPMHNXCESA-N
MW323.46 g/mol
LogP3.80
Rot. Bonds2

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

(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-4-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 97426576) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is (4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-4-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-4-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID97426576
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-4-propan-2-yl-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](C(C)C)S1
InChIInChI=1S/C16H25N3O2S/c1-9(2)13-12-14(17-10(3)22-13)19(18-15(12)20)11-6-7-21-16(4,5)8-11/h9,11,13H,6-8H2,1-5H3,(H,18,20)/t11-,13+/m1/s1
InChIKeySEOCZJVLWDBOQT-YPMHNXCESA-N
XLogP3.80
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-4-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-6-methyl-1-(oxan-4-yl)-4-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97267011
(4R)-4-cyclohexyl-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426437
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
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
(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
(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
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
1-(2,2-dimethyloxan-4-yl)-4-[3-(4-fluorophenyl)pyrazolidin-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 134086281
(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
(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426449
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-4-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of (4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-4-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 97426576) is (4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-4-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for (4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-4-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for (4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-4-propan-2-yl-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](C(C)C)S1.
What is the InChIKey of (4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-4-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is SEOCZJVLWDBOQT-YPMHNXCESA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-9(2)13-12-14(17-10(3)22-13)19(18-15(12)20)11-6-7-21-16(4,5)8-11/h9,11,13H,6-8H2,1-5H3,(H,18,20)/t11-,13+/m1/s1.
What are the key properties of (4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-4-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-4-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 323.46 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-4-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 97426576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).