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

C19H20N4OS — CID 91972838

IUPAC4-(1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzonitrile
SMILESCC1=Nc2c(c(=O)[nH]n2C2CCCCC2)C(c2ccc(C#N)cc2)S1
InChIInChI=1S/C19H20N4OS/c1-12-21-18-16(17(25-12)14-9-7-13(11-20)8-10-14)19(24)22-23(18)15-5-3-2-4-6-15/h7-10,15,17H,2-6H2,1H3,(H,22,24)
InChIKeyMEHNHDMSUZTOTC-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.44
Rot. Bonds2

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

4-(1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzonitrile (PubChem CID 91972838) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 4-(1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzonitrile.

Molecular Properties

Compound Name4-(1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzonitrile
PubChem CID91972838
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name4-(1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzonitrile
SMILESCC1=Nc2c(c(=O)[nH]n2C2CCCCC2)C(c2ccc(C#N)cc2)S1
InChIInChI=1S/C19H20N4OS/c1-12-21-18-16(17(25-12)14-9-7-13(11-20)8-10-14)19(24)22-23(18)15-5-3-2-4-6-15/h7-10,15,17H,2-6H2,1H3,(H,22,24)
InChIKeyMEHNHDMSUZTOTC-UHFFFAOYSA-N
XLogP4.44
TPSA73.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzonitrile?
The IUPAC name of 4-(1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzonitrile (CID 91972838) is 4-(1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzonitrile.
What is the SMILES notation for 4-(1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzonitrile?
The canonical SMILES for 4-(1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzonitrile is CC1=Nc2c(c(=O)[nH]n2C2CCCCC2)C(c2ccc(C#N)cc2)S1.
What is the InChIKey of 4-(1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzonitrile?
The InChIKey is MEHNHDMSUZTOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-12-21-18-16(17(25-12)14-9-7-13(11-20)8-10-14)19(24)22-23(18)15-5-3-2-4-6-15/h7-10,15,17H,2-6H2,1H3,(H,22,24).
What are the key properties of 4-(1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzonitrile?
4-(1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzonitrile has a molecular weight of 352.46 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzonitrile is sourced from PubChem (CID 91972838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).