(4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C21H16N4O4S — CID 136793002

IUPAC(4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc2nc(-n3ncc4c3NC(=O)C[C@H]4c3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C21H16N4O4S/c1-27-12-3-4-15-18(7-12)30-21(23-15)25-20-14(9-22-25)13(8-19(26)24-20)11-2-5-16-17(6-11)29-10-28-16/h2-7,9,13H,8,10H2,1H3,(H,24,26)/t13-/m0/s1
InChIKeyYGWGBKXKMYGUCB-ZDUSSCGKSA-N
MW420.45 g/mol
LogP3.69
Rot. Bonds3

About (4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136793002) has the molecular formula C21H16N4O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is (4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136793002
Molecular FormulaC21H16N4O4S
Molecular Weight420.45 g/mol
Exact Mass420.09
IUPAC Name(4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc2nc(-n3ncc4c3NC(=O)C[C@H]4c3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C21H16N4O4S/c1-27-12-3-4-15-18(7-12)30-21(23-15)25-20-14(9-22-25)13(8-19(26)24-20)11-2-5-16-17(6-11)29-10-28-16/h2-7,9,13H,8,10H2,1H3,(H,24,26)/t13-/m0/s1
InChIKeyYGWGBKXKMYGUCB-ZDUSSCGKSA-N
XLogP3.69
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4R)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758654
(4R)-4-(3-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136792975
(4R)-1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136792970
2-[2-methoxy-4-[(4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide
CID 136792992
(4R)-4-(2,3-dimethoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136792954
(4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135930933
(4R)-1-(1,3-benzothiazol-2-yl)-4-[4-[(2-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909446
1-(1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135732905
1-(1,3-benzothiazol-2-yl)-4-(4-butoxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135732907
1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135732917
(4S)-1-(1,3-benzothiazol-2-yl)-4-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909385
(4R)-1-(1,3-benzothiazol-2-yl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909566

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136793002) is (4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is COc1ccc2nc(-n3ncc4c3NC(=O)C[C@H]4c3ccc4c(c3)OCO4)sc2c1.
What is the InChIKey of (4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is YGWGBKXKMYGUCB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H16N4O4S/c1-27-12-3-4-15-18(7-12)30-21(23-15)25-20-14(9-22-25)13(8-19(26)24-20)11-2-5-16-17(6-11)29-10-28-16/h2-7,9,13H,8,10H2,1H3,(H,24,26)/t13-/m0/s1.
What are the key properties of (4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 420.45 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136793002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).