(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

C25H26N4O4S — CID 136758620

IUPAC(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
SMILESCCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(OC)cc3s2)cc1OCC
InChIInChI=1S/C25H26N4O4S/c1-5-32-19-10-7-15(11-20(19)33-6-2)17-13-22(30)27-24-23(17)14(3)28-29(24)25-26-18-9-8-16(31-4)12-21(18)34-25/h7-12,17H,5-6,13H2,1-4H3,(H,27,30)/t17-/m0/s1
InChIKeySKABMHQXAJLHAY-KRWDZBQOSA-N
MW478.57 g/mol
LogP5.07
Rot. Bonds7

About (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

(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 (PubChem CID 136758620) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136758620
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name(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
SMILESCCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(OC)cc3s2)cc1OCC
InChIInChI=1S/C25H26N4O4S/c1-5-32-19-10-7-15(11-20(19)33-6-2)17-13-22(30)27-24-23(17)14(3)28-29(24)25-26-18-9-8-16(31-4)12-21(18)34-25/h7-12,17H,5-6,13H2,1-4H3,(H,27,30)/t17-/m0/s1
InChIKeySKABMHQXAJLHAY-KRWDZBQOSA-N
XLogP5.07
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

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
4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135876855
(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
(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
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
(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-methoxy-4-prop-2-enoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758516
(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-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
(4R)-4-(2,6-dichlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136716335
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(OC)cc3s2)cc1OCC.
What is the InChIKey of (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?
The InChIKey is SKABMHQXAJLHAY-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-5-32-19-10-7-15(11-20(19)33-6-2)17-13-22(30)27-24-23(17)14(3)28-29(24)25-26-18-9-8-16(31-4)12-21(18)34-25/h7-12,17H,5-6,13H2,1-4H3,(H,27,30)/t17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 478.57 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136758620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).