(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

C21H23N5O2S — CID 97426120

IUPAC(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
SMILESCC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@@H](c2cccc3nccnc23)S1
InChIInChI=1S/C21H23N5O2S/c1-12-24-19-16(20(27)25-26(19)13-7-10-28-21(2,3)11-13)18(29-12)14-5-4-6-15-17(14)23-9-8-22-15/h4-6,8-9,13,18H,7,10-11H2,1-3H3,(H,25,27)/t13-,18-/m1/s1
InChIKeyBAMYUBHGXOJNQW-FZKQIMNGSA-N
MW409.52 g/mol
LogP4.14
Rot. Bonds2

About (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

(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 (PubChem CID 97426120) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97426120
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name(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
SMILESCC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@@H](c2cccc3nccnc23)S1
InChIInChI=1S/C21H23N5O2S/c1-12-24-19-16(20(27)25-26(19)13-7-10-28-21(2,3)11-13)18(29-12)14-5-4-6-15-17(14)23-9-8-22-15/h4-6,8-9,13,18H,7,10-11H2,1-3H3,(H,25,27)/t13-,18-/m1/s1
InChIKeyBAMYUBHGXOJNQW-FZKQIMNGSA-N
XLogP4.14
TPSA85.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(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-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426117
(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-(2,4-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]-6-methyl-4-pyrazolo[1,5-a]pyrimidin-3-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426139
(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-[(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@@H](c2cccc3nccnc23)S1.
What is the InChIKey of (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?
The InChIKey is BAMYUBHGXOJNQW-FZKQIMNGSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-12-24-19-16(20(27)25-26(19)13-7-10-28-21(2,3)11-13)18(29-12)14-5-4-6-15-17(14)23-9-8-22-15/h4-6,8-9,13,18H,7,10-11H2,1-3H3,(H,25,27)/t13-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 409.52 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97426120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).