(4R)-4-cyclohexyl-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

C19H29N3O2S — CID 97426437

IUPAC(4R)-4-cyclohexyl-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-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](C2CCCCC2)S1
InChIInChI=1S/C19H29N3O2S/c1-12-20-17-15(16(25-12)13-7-5-4-6-8-13)18(23)21-22(17)14-9-10-24-19(2,3)11-14/h13-14,16H,4-11H2,1-3H3,(H,21,23)/t14-,16+/m0/s1
InChIKeyDIRCOVAOEBNQQC-GOEBONIOSA-N
MW363.53 g/mol
LogP4.72
Rot. Bonds2

About (4R)-4-cyclohexyl-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

(4R)-4-cyclohexyl-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 97426437) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is (4R)-4-cyclohexyl-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name(4R)-4-cyclohexyl-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID97426437
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC Name(4R)-4-cyclohexyl-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-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](C2CCCCC2)S1
InChIInChI=1S/C19H29N3O2S/c1-12-20-17-15(16(25-12)13-7-5-4-6-8-13)18(23)21-22(17)14-9-10-24-19(2,3)11-14/h13-14,16H,4-11H2,1-3H3,(H,21,23)/t14-,16+/m0/s1
InChIKeyDIRCOVAOEBNQQC-GOEBONIOSA-N
XLogP4.72
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R)-4-cyclohexyl-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-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-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426576
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
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-[(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
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
(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-[(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-quinoxalin-5-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426120

Frequently Asked Questions

What is the IUPAC name of (4R)-4-cyclohexyl-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of (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) is (4R)-4-cyclohexyl-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for (4R)-4-cyclohexyl-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for (4R)-4-cyclohexyl-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-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](C2CCCCC2)S1.
What is the InChIKey of (4R)-4-cyclohexyl-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is DIRCOVAOEBNQQC-GOEBONIOSA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-12-20-17-15(16(25-12)13-7-5-4-6-8-13)18(23)21-22(17)14-9-10-24-19(2,3)11-14/h13-14,16H,4-11H2,1-3H3,(H,21,23)/t14-,16+/m0/s1.
What are the key properties of (4R)-4-cyclohexyl-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
(4R)-4-cyclohexyl-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 363.53 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-cyclohexyl-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 97426437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).