(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

C25H28N4O3S — CID 97426008

IUPAC(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
SMILESCC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@H](c2ccc(OCc3ccccn3)cc2)S1
InChIInChI=1S/C25H28N4O3S/c1-16-27-23-21(24(30)28-29(23)19-11-13-32-25(2,3)14-19)22(33-16)17-7-9-20(10-8-17)31-15-18-6-4-5-12-26-18/h4-10,12,19,22H,11,13-15H2,1-3H3,(H,28,30)/t19-,22+/m1/s1
InChIKeyUFQMHRUCSVCBSM-KNQAVFIVSA-N
MW464.59 g/mol
LogP5.17
Rot. Bonds5

About (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

(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 (PubChem CID 97426008) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97426008
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name(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
SMILESCC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@H](c2ccc(OCc3ccccn3)cc2)S1
InChIInChI=1S/C25H28N4O3S/c1-16-27-23-21(24(30)28-29(23)19-11-13-32-25(2,3)14-19)22(33-16)17-7-9-20(10-8-17)31-15-18-6-4-5-12-26-18/h4-10,12,19,22H,11,13-15H2,1-3H3,(H,28,30)/t19-,22+/m1/s1
InChIKeyUFQMHRUCSVCBSM-KNQAVFIVSA-N
XLogP5.17
TPSA81.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-4-[2-(pyridin-2-ylmethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97425702
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
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-[(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
(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)-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
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-[(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
(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-[(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@H](c2ccc(OCc3ccccn3)cc2)S1.
What is the InChIKey of (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?
The InChIKey is UFQMHRUCSVCBSM-KNQAVFIVSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-16-27-23-21(24(30)28-29(23)19-11-13-32-25(2,3)14-19)22(33-16)17-7-9-20(10-8-17)31-15-18-6-4-5-12-26-18/h4-10,12,19,22H,11,13-15H2,1-3H3,(H,28,30)/t19-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 464.59 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97426008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).