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

C19H21N3O3S — CID 91972825

IUPAC4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C2CCCCC2)C(c2ccc3c(c2)OCO3)S1
InChIInChI=1S/C19H21N3O3S/c1-11-20-18-16(19(23)21-22(18)13-5-3-2-4-6-13)17(26-11)12-7-8-14-15(9-12)25-10-24-14/h7-9,13,17H,2-6,10H2,1H3,(H,21,23)
InChIKeyPFHJTRFTPKVTLI-UHFFFAOYSA-N
MW371.46 g/mol
LogP4.30
Rot. Bonds2

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

4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 91972825) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID91972825
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C2CCCCC2)C(c2ccc3c(c2)OCO3)S1
InChIInChI=1S/C19H21N3O3S/c1-11-20-18-16(19(23)21-22(18)13-5-3-2-4-6-13)17(26-11)12-7-8-14-15(9-12)25-10-24-14/h7-9,13,17H,2-6,10H2,1H3,(H,21,23)
InChIKeyPFHJTRFTPKVTLI-UHFFFAOYSA-N
XLogP4.30
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 91972825) is 4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-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-cyclohexyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is CC1=Nc2c(c(=O)[nH]n2C2CCCCC2)C(c2ccc3c(c2)OCO3)S1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is PFHJTRFTPKVTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-11-20-18-16(19(23)21-22(18)13-5-3-2-4-6-13)17(26-11)12-7-8-14-15(9-12)25-10-24-14/h7-9,13,17H,2-6,10H2,1H3,(H,21,23).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 371.46 g/mol, XLogP of 4.30, 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-cyclohexyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 91972825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).