2-(1,3-benzothiazol-2-yl)-6-methyl-5-[(3-methylphenyl)methyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione

C22H22N4O2S — CID 73369351

IUPAC2-(1,3-benzothiazol-2-yl)-6-methyl-5-[(3-methylphenyl)methyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione
SMILESCc1cccc(CC2C(=O)C3C(=O)N(c4nc5ccccc5s4)NC3NC2C)c1
InChIInChI=1S/C22H22N4O2S/c1-12-6-5-7-14(10-12)11-15-13(2)23-20-18(19(15)27)21(28)26(25-20)22-24-16-8-3-4-9-17(16)29-22/h3-10,13,15,18,20,23,25H,11H2,1-2H3
InChIKeyLYGBHKHERMJPTL-UHFFFAOYSA-N
MW406.51 g/mol
LogP2.82
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-6-methyl-5-[(3-methylphenyl)methyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione

2-(1,3-benzothiazol-2-yl)-6-methyl-5-[(3-methylphenyl)methyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione (PubChem CID 73369351) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-6-methyl-5-[(3-methylphenyl)methyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-6-methyl-5-[(3-methylphenyl)methyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione
PubChem CID73369351
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name2-(1,3-benzothiazol-2-yl)-6-methyl-5-[(3-methylphenyl)methyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione
SMILESCc1cccc(CC2C(=O)C3C(=O)N(c4nc5ccccc5s4)NC3NC2C)c1
InChIInChI=1S/C22H22N4O2S/c1-12-6-5-7-14(10-12)11-15-13(2)23-20-18(19(15)27)21(28)26(25-20)22-24-16-8-3-4-9-17(16)29-22/h3-10,13,15,18,20,23,25H,11H2,1-2H3
InChIKeyLYGBHKHERMJPTL-UHFFFAOYSA-N
XLogP2.82
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(1,3-benzothiazol-2-yl)-6-methyl-5-[(3-methylphenyl)methyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione with MolForge

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Related Compounds

2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-6-methyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione
CID 73369355
2-(1,3-benzothiazol-2-yl)-6-tert-butyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione
CID 73369322
2-(1,3-benzothiazol-2-yl)-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione
CID 73369329
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(3-methylphenyl)acetate
CID 90606837
ethane;2-(2,3,5,6-tetramethylpiperazin-1-yl)-1,3-benzothiazole;vanadium
CID 158315434
1-(1,3-benzothiazol-2-yl)-N-methyl-N-[(3-methylphenyl)methyl]pyrazole-4-carboxamide
CID 129051288
1-(1,3-benzothiazol-2-yl)-4-[2-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135732871
2-(1,3-benzothiazol-2-yl)-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 950249
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 51276753
2-(1,3-benzothiazol-2-yl)-8-methyl-1H-pyrazolo[4,3-c]quinolin-3-one
CID 52916658
(15S,19S)-17-(1,3-benzothiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1115425
2-(1,3-benzothiazol-2-yl)-3-methyl-1H-1,2,4-triazol-5-one
CID 115371955

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-6-methyl-5-[(3-methylphenyl)methyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-6-methyl-5-[(3-methylphenyl)methyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione (CID 73369351) is 2-(1,3-benzothiazol-2-yl)-6-methyl-5-[(3-methylphenyl)methyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-6-methyl-5-[(3-methylphenyl)methyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-6-methyl-5-[(3-methylphenyl)methyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione is Cc1cccc(CC2C(=O)C3C(=O)N(c4nc5ccccc5s4)NC3NC2C)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-6-methyl-5-[(3-methylphenyl)methyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione?
The InChIKey is LYGBHKHERMJPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-12-6-5-7-14(10-12)11-15-13(2)23-20-18(19(15)27)21(28)26(25-20)22-24-16-8-3-4-9-17(16)29-22/h3-10,13,15,18,20,23,25H,11H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-6-methyl-5-[(3-methylphenyl)methyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione?
2-(1,3-benzothiazol-2-yl)-6-methyl-5-[(3-methylphenyl)methyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione has a molecular weight of 406.51 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-6-methyl-5-[(3-methylphenyl)methyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione is sourced from PubChem (CID 73369351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).