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

C15H23N3O2S — CID 97264855

IUPAC(4S)-6-methyl-4-(2-methylpropyl)-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C2CCOCC2)[C@H](CC(C)C)S1
InChIInChI=1S/C15H23N3O2S/c1-9(2)8-12-13-14(16-10(3)21-12)18(17-15(13)19)11-4-6-20-7-5-11/h9,11-12H,4-8H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyWGEVVVWEPNHSJC-LBPRGKRZSA-N
MW309.44 g/mol
LogP3.41
Rot. Bonds3

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

(4S)-6-methyl-4-(2-methylpropyl)-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 97264855) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is (4S)-6-methyl-4-(2-methylpropyl)-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name(4S)-6-methyl-4-(2-methylpropyl)-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID97264855
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name(4S)-6-methyl-4-(2-methylpropyl)-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C2CCOCC2)[C@H](CC(C)C)S1
InChIInChI=1S/C15H23N3O2S/c1-9(2)8-12-13-14(16-10(3)21-12)18(17-15(13)19)11-4-6-20-7-5-11/h9,11-12H,4-8H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyWGEVVVWEPNHSJC-LBPRGKRZSA-N
XLogP3.41
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-6-methyl-4-(2-methylpropyl)-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97264856
(4S)-6-methyl-1-(oxan-4-yl)-4-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97267011
(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)-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
(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
(4R)-6-methyl-1-(oxan-4-yl)-4-quinoxalin-6-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97265554
(4S)-4-[3-(difluoromethoxy)phenyl]-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97264709
(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
1-cyclopentyl-6-methyl-4-(1,3,5-trimethylpyrazol-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 56761003
(4R)-1-cycloheptyl-6-methyl-4-(4-propan-2-yloxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97037646
1-cyclopentyl-4-(3-hydroxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 56761865
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-6-methyl-4-(2-methylpropyl)-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of (4S)-6-methyl-4-(2-methylpropyl)-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 97264855) is (4S)-6-methyl-4-(2-methylpropyl)-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for (4S)-6-methyl-4-(2-methylpropyl)-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for (4S)-6-methyl-4-(2-methylpropyl)-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is CC1=Nc2c(c(=O)[nH]n2C2CCOCC2)[C@H](CC(C)C)S1.
What is the InChIKey of (4S)-6-methyl-4-(2-methylpropyl)-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is WGEVVVWEPNHSJC-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-9(2)8-12-13-14(16-10(3)21-12)18(17-15(13)19)11-4-6-20-7-5-11/h9,11-12H,4-8H2,1-3H3,(H,17,19)/t12-/m0/s1.
What are the key properties of (4S)-6-methyl-4-(2-methylpropyl)-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
(4S)-6-methyl-4-(2-methylpropyl)-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 309.44 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-methyl-4-(2-methylpropyl)-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 97264855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).