(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

C20H25N3O4S — CID 97426739

IUPAC(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
SMILESCOc1ccc([C@@H]2SC(C)=Nc3c2c(=O)[nH]n3[C@H]2CCOC(C)(C)C2)cc1O
InChIInChI=1S/C20H25N3O4S/c1-11-21-18-16(17(28-11)12-5-6-15(26-4)14(24)9-12)19(25)22-23(18)13-7-8-27-20(2,3)10-13/h5-6,9,13,17,24H,7-8,10H2,1-4H3,(H,22,25)/t13-,17-/m0/s1
InChIKeyDLICPMCGHONMQZ-GUYCJALGSA-N
MW403.50 g/mol
LogP3.91
Rot. Bonds3

About (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

(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 (PubChem CID 97426739) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97426739
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name(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
SMILESCOc1ccc([C@@H]2SC(C)=Nc3c2c(=O)[nH]n3[C@H]2CCOC(C)(C)C2)cc1O
InChIInChI=1S/C20H25N3O4S/c1-11-21-18-16(17(28-11)12-5-6-15(26-4)14(24)9-12)19(25)22-23(18)13-7-8-27-20(2,3)10-13/h5-6,9,13,17,24H,7-8,10H2,1-4H3,(H,22,25)/t13-,17-/m0/s1
InChIKeyDLICPMCGHONMQZ-GUYCJALGSA-N
XLogP3.91
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-cyclohexyl-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 56762864
(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
(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
(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]-6-methyl-4-[4-(pyridin-2-ylmethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426008
(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)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97264338
(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(6-methoxy-2-oxo-1H-quinolin-3-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426734
(4R)-1-cycloheptyl-4-(3,4-dimethoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 95391703
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2SC(C)=Nc3c2c(=O)[nH]n3[C@H]2CCOC(C)(C)C2)cc1O.
What is the InChIKey of (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?
The InChIKey is DLICPMCGHONMQZ-GUYCJALGSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-11-21-18-16(17(28-11)12-5-6-15(26-4)14(24)9-12)19(25)22-23(18)13-7-8-27-20(2,3)10-13/h5-6,9,13,17,24H,7-8,10H2,1-4H3,(H,22,25)/t13-,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 403.50 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97426739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).