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

C26H26N4O3S — CID 136758669

IUPAC(4S)-4-(3-cyclopentyloxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@H]4c3cccc(OC4CCCC4)c3)sc2c1
InChIInChI=1S/C26H26N4O3S/c1-15-24-20(16-6-5-9-19(12-16)33-17-7-3-4-8-17)14-23(31)28-25(24)30(29-15)26-27-21-11-10-18(32-2)13-22(21)34-26/h5-6,9-13,17,20H,3-4,7-8,14H2,1-2H3,(H,28,31)/t20-/m0/s1
InChIKeyCZIFUBRXSGFYDH-FQEVSTJZSA-N
MW474.59 g/mol
LogP5.59
Rot. Bonds5

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

(4S)-4-(3-cyclopentyloxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136758669) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is (4S)-4-(3-cyclopentyloxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-4-(3-cyclopentyloxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136758669
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name(4S)-4-(3-cyclopentyloxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@H]4c3cccc(OC4CCCC4)c3)sc2c1
InChIInChI=1S/C26H26N4O3S/c1-15-24-20(16-6-5-9-19(12-16)33-17-7-3-4-8-17)14-23(31)28-25(24)30(29-15)26-27-21-11-10-18(32-2)13-22(21)34-26/h5-6,9-13,17,20H,3-4,7-8,14H2,1-2H3,(H,28,31)/t20-/m0/s1
InChIKeyCZIFUBRXSGFYDH-FQEVSTJZSA-N
XLogP5.59
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-4-(3-cyclopentyloxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one with MolForge

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Related Compounds

(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
(4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4-(3-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758665
(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
(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
(4S)-4-(3-chlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793769
(4S)-4-(3,4-diethoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758620
(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
(4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758550
(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-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-4-pyridin-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793941
2-[4-[(4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide
CID 136758637
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-cyclopentyloxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-4-(3-cyclopentyloxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136758669) is (4S)-4-(3-cyclopentyloxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-4-(3-cyclopentyloxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-4-(3-cyclopentyloxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is COc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@H]4c3cccc(OC4CCCC4)c3)sc2c1.
What is the InChIKey of (4S)-4-(3-cyclopentyloxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is CZIFUBRXSGFYDH-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-15-24-20(16-6-5-9-19(12-16)33-17-7-3-4-8-17)14-23(31)28-25(24)30(29-15)26-27-21-11-10-18(32-2)13-22(21)34-26/h5-6,9-13,17,20H,3-4,7-8,14H2,1-2H3,(H,28,31)/t20-/m0/s1.
What are the key properties of (4S)-4-(3-cyclopentyloxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-4-(3-cyclopentyloxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 474.59 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-cyclopentyloxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136758669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).