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

C22H20N4O3S — CID 136871223

IUPAC(4S)-1-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)c(OC)c1
InChIInChI=1S/C22H20N4O3S/c1-12-20-15(14-9-8-13(28-2)10-17(14)29-3)11-19(27)24-21(20)26(25-12)22-23-16-6-4-5-7-18(16)30-22/h4-10,15H,11H2,1-3H3,(H,24,27)/t15-/m1/s1
InChIKeyOAGBCSFAGULAPZ-OAHLLOKOSA-N
MW420.49 g/mol
LogP4.28
Rot. Bonds4

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

(4S)-1-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136871223) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is (4S)-1-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-1-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136871223
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name(4S)-1-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)c(OC)c1
InChIInChI=1S/C22H20N4O3S/c1-12-20-15(14-9-8-13(28-2)10-17(14)29-3)11-19(27)24-21(20)26(25-12)22-23-16-6-4-5-7-18(16)30-22/h4-10,15H,11H2,1-3H3,(H,24,27)/t15-/m1/s1
InChIKeyOAGBCSFAGULAPZ-OAHLLOKOSA-N
XLogP4.28
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-methyl-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135893139
(4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871220
(4R)-4-(2-fluorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793559
(4R)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4-pyridin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793859
(4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136828561
(4R)-4-(2-ethoxy-3-methoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758578
(4S)-4-(2,5-dimethylthiophen-3-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793846
(4S)-1-(1,3-benzothiazol-2-yl)-4-(2-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871253
(4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-[2-(2-phenylethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136888127
1-(1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135893145
1-(1,3-benzothiazol-2-yl)-3-methyl-4-pyridin-4-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135964933
(4R)-4-(3-fluorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793560

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-1-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136871223) is (4S)-1-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-1-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-1-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is COc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)c(OC)c1.
What is the InChIKey of (4S)-1-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is OAGBCSFAGULAPZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-12-20-15(14-9-8-13(28-2)10-17(14)29-3)11-19(27)24-21(20)26(25-12)22-23-16-6-4-5-7-18(16)30-22/h4-10,15H,11H2,1-3H3,(H,24,27)/t15-/m1/s1.
What are the key properties of (4S)-1-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-1-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 420.49 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136871223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).