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

C22H28FN5O2S — CID 134086281

IUPAC1-(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
SMILESCC1=Nc2c(c(=O)[nH]n2C2CCOC(C)(C)C2)C(C2CNNC2c2ccc(F)cc2)S1
InChIInChI=1S/C22H28FN5O2S/c1-12-25-20-17(21(29)27-28(20)15-8-9-30-22(2,3)10-15)19(31-12)16-11-24-26-18(16)13-4-6-14(23)7-5-13/h4-7,15-16,18-19,24,26H,8-11H2,1-3H3,(H,27,29)
InChIKeyRPXATLCLXSGJRP-UHFFFAOYSA-N
MW445.56 g/mol
LogP3.75
Rot. Bonds3

About 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

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 (PubChem CID 134086281) has the molecular formula C22H28FN5O2S and a molecular weight of 445.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID134086281
Molecular FormulaC22H28FN5O2S
Molecular Weight445.56 g/mol
Exact Mass445.19
IUPAC Name1-(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
SMILESCC1=Nc2c(c(=O)[nH]n2C2CCOC(C)(C)C2)C(C2CNNC2c2ccc(F)cc2)S1
InChIInChI=1S/C22H28FN5O2S/c1-12-25-20-17(21(29)27-28(20)15-8-9-30-22(2,3)10-15)19(31-12)16-11-24-26-18(16)13-4-6-14(23)7-5-13/h4-7,15-16,18-19,24,26H,8-11H2,1-3H3,(H,27,29)
InChIKeyRPXATLCLXSGJRP-UHFFFAOYSA-N
XLogP3.75
TPSA83.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(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
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]-6-methyl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426117
(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-(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
(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-(3-hydroxy-4-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426739
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=Nc2c(c(=O)[nH]n2C2CCOC(C)(C)C2)C(C2CNNC2c2ccc(F)cc2)S1.
What is the InChIKey of 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?
The InChIKey is RPXATLCLXSGJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O2S/c1-12-25-20-17(21(29)27-28(20)15-8-9-30-22(2,3)10-15)19(31-12)16-11-24-26-18(16)13-4-6-14(23)7-5-13/h4-7,15-16,18-19,24,26H,8-11H2,1-3H3,(H,27,29).
What are the key properties of 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?
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 has a molecular weight of 445.56 g/mol, XLogP of 3.75, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134086281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).