N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide

C25H23N7O2S — CID 118623754

IUPACN-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
SMILESO=C(Nc1nc2ccccc2s1)c1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCCNC4)c23)cc1
InChIInChI=1S/C25H23N7O2S/c33-24(30-25-29-18-5-1-2-6-20(18)35-25)15-7-9-17(10-8-15)34-19-11-13-27-22-21(19)23(32-31-22)28-16-4-3-12-26-14-16/h1-2,5-11,13,16,26H,3-4,12,14H2,(H,29,30,33)(H2,27,28,31,32)/t16-/m1/s1
InChIKeyNPIQHQLLEZRBLL-MRXNPFEDSA-N
MW485.57 g/mol
LogP4.78
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide

N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide (PubChem CID 118623754) has the molecular formula C25H23N7O2S and a molecular weight of 485.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
PubChem CID118623754
Molecular FormulaC25H23N7O2S
Molecular Weight485.57 g/mol
Exact Mass485.16
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
SMILESO=C(Nc1nc2ccccc2s1)c1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCCNC4)c23)cc1
InChIInChI=1S/C25H23N7O2S/c33-24(30-25-29-18-5-1-2-6-20(18)35-25)15-7-9-17(10-8-15)34-19-11-13-27-22-21(19)23(32-31-22)28-16-4-3-12-26-14-16/h1-2,5-11,13,16,26H,3-4,12,14H2,(H,29,30,33)(H2,27,28,31,32)/t16-/m1/s1
InChIKeyNPIQHQLLEZRBLL-MRXNPFEDSA-N
XLogP4.78
TPSA116.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 118489479
US11306081, Example 006
CID 164607383
US11306081, Example 027
CID 164607387
N-(1,3-benzothiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 71624128
1-N-(4-fluorophenyl)-1-N'-[6-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]cyclopropane-1,1-dicarboxamide
CID 24876022
N-(2-morpholin-4-ylethyl)-6-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 87228085
4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetate
CID 118623151
[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 118623157
4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623198
4-[[3-[(1-propanoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623200
4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide
CID 118623242
3-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid
CID 118623458

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide (CID 118623754) is N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide is O=C(Nc1nc2ccccc2s1)c1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCCNC4)c23)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?
The InChIKey is NPIQHQLLEZRBLL-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H23N7O2S/c33-24(30-25-29-18-5-1-2-6-20(18)35-25)15-7-9-17(10-8-15)34-19-11-13-27-22-21(19)23(32-31-22)28-16-4-3-12-26-14-16/h1-2,5-11,13,16,26H,3-4,12,14H2,(H,29,30,33)(H2,27,28,31,32)/t16-/m1/s1.
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?
N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide has a molecular weight of 485.57 g/mol, XLogP of 4.78, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide is sourced from PubChem (CID 118623754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).