4-(1,3-benzodioxol-5-yl)-1-cycloheptyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

C20H23N3O3S — CID 91972835

IUPAC4-(1,3-benzodioxol-5-yl)-1-cycloheptyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C2CCCCCC2)C(c2ccc3c(c2)OCO3)S1
InChIInChI=1S/C20H23N3O3S/c1-12-21-19-17(20(24)22-23(19)14-6-4-2-3-5-7-14)18(27-12)13-8-9-15-16(10-13)26-11-25-15/h8-10,14,18H,2-7,11H2,1H3,(H,22,24)
InChIKeyJDTPWIYKBAIGRB-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.69
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-1-cycloheptyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

4-(1,3-benzodioxol-5-yl)-1-cycloheptyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 91972835) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-cycloheptyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1-cycloheptyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID91972835
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name4-(1,3-benzodioxol-5-yl)-1-cycloheptyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C2CCCCCC2)C(c2ccc3c(c2)OCO3)S1
InChIInChI=1S/C20H23N3O3S/c1-12-21-19-17(20(24)22-23(19)14-6-4-2-3-5-7-14)18(27-12)13-8-9-15-16(10-13)26-11-25-15/h8-10,14,18H,2-7,11H2,1H3,(H,22,24)
InChIKeyJDTPWIYKBAIGRB-UHFFFAOYSA-N
XLogP4.69
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
1-cycloheptyl-4-(3,4-difluorophenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 91972882
1-cyclohexyl-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 56762864
4-(1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzonitrile
CID 91972838
(4R)-1-cycloheptyl-6-methyl-4-(4-propan-2-yloxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97037646
1-cyclohexyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 91972827
(4R)-1-cycloheptyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 95391819
(4R)-4-(1,3-benzodioxol-5-yl)-1-cyclopentyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 6554608
(4R)-6-methyl-1-(oxan-4-yl)-4-quinoxalin-6-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97265554
1-cyclohexyl-4-(2,4-dimethoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 56762649
(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 4-(1,3-benzodioxol-5-yl)-1-cycloheptyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-cycloheptyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 91972835) is 4-(1,3-benzodioxol-5-yl)-1-cycloheptyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-cycloheptyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-cycloheptyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is CC1=Nc2c(c(=O)[nH]n2C2CCCCCC2)C(c2ccc3c(c2)OCO3)S1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-cycloheptyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is JDTPWIYKBAIGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-12-21-19-17(20(24)22-23(19)14-6-4-2-3-5-7-14)18(27-12)13-8-9-15-16(10-13)26-11-25-15/h8-10,14,18H,2-7,11H2,1H3,(H,22,24).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-cycloheptyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
4-(1,3-benzodioxol-5-yl)-1-cycloheptyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 385.49 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-1-cycloheptyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 91972835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).