methyl 4-[(4R)-1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]benzoate

C20H23N3O3S — CID 97037555

IUPACmethyl 4-[(4R)-1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2SC(C)=Nc3c2c(=O)[nH]n3C2CCCCC2)cc1
InChIInChI=1S/C20H23N3O3S/c1-12-21-18-16(19(24)22-23(18)15-6-4-3-5-7-15)17(27-12)13-8-10-14(11-9-13)20(25)26-2/h8-11,15,17H,3-7H2,1-2H3,(H,22,24)/t17-/m1/s1
InChIKeyXDSROEUGFUCECV-QGZVFWFLSA-N
MW385.49 g/mol
LogP4.35
Rot. Bonds3

About methyl 4-[(4R)-1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]benzoate

methyl 4-[(4R)-1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]benzoate (PubChem CID 97037555) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is methyl 4-[(4R)-1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4R)-1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]benzoate
PubChem CID97037555
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Namemethyl 4-[(4R)-1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2SC(C)=Nc3c2c(=O)[nH]n3C2CCCCC2)cc1
InChIInChI=1S/C20H23N3O3S/c1-12-21-18-16(19(24)22-23(18)15-6-4-3-5-7-15)17(27-12)13-8-10-14(11-9-13)20(25)26-2/h8-11,15,17H,3-7H2,1-2H3,(H,22,24)/t17-/m1/s1
InChIKeyXDSROEUGFUCECV-QGZVFWFLSA-N
XLogP4.35
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(4R)-1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]benzoate with MolForge

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Related Compounds

(4R)-1-cycloheptyl-4-(3,4-dimethoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 95391703
(4R)-1-cycloheptyl-6-methyl-4-(4-propan-2-yloxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97037646
4-(1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzonitrile
CID 91972838
1-cyclohexyl-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 56762864
methyl 4-(6-methyl-3-oxo-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzoate
CID 56761570
1-cycloheptyl-4-(3,4-difluorophenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 91972882
(4R)-1-cycloheptyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 95391819
1-cyclohexyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 91972827
(4R)-4-(1,3-benzodioxol-5-yl)-1-cycloheptyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97037585
4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 91972825
(4R)-1-cyclohexyl-6-methyl-4-(3-propan-2-yloxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97037529
(4R)-1-cyclopentyl-6-methyl-4-(2,4,6-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 95392184

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4R)-1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]benzoate?
The IUPAC name of methyl 4-[(4R)-1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]benzoate (CID 97037555) is methyl 4-[(4R)-1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(4R)-1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]benzoate?
The canonical SMILES for methyl 4-[(4R)-1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]benzoate is COC(=O)c1ccc([C@H]2SC(C)=Nc3c2c(=O)[nH]n3C2CCCCC2)cc1.
What is the InChIKey of methyl 4-[(4R)-1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]benzoate?
The InChIKey is XDSROEUGFUCECV-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-12-21-18-16(19(24)22-23(18)15-6-4-3-5-7-15)17(27-12)13-8-10-14(11-9-13)20(25)26-2/h8-11,15,17H,3-7H2,1-2H3,(H,22,24)/t17-/m1/s1.
What are the key properties of methyl 4-[(4R)-1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]benzoate?
methyl 4-[(4R)-1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]benzoate has a molecular weight of 385.49 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4R)-1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]benzoate is sourced from PubChem (CID 97037555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).