1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone;hydrochloride

C18H22ClN5OS — CID 118741963

IUPAC1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone;hydrochloride
SMILESCc1nc(CC(=O)N2CCC(c3nn(C)c4ncccc34)CC2)cs1.Cl
InChIInChI=1S/C18H21N5OS.ClH/c1-12-20-14(11-25-12)10-16(24)23-8-5-13(6-9-23)17-15-4-3-7-19-18(15)22(2)21-17;/h3-4,7,11,13H,5-6,8-10H2,1-2H3;1H
InChIKeyYACMYDPMSZRUID-UHFFFAOYSA-N
MW391.93 g/mol
LogP3.10
Rot. Bonds3

About 1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone;hydrochloride

1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone;hydrochloride (PubChem CID 118741963) has the molecular formula C18H22ClN5OS and a molecular weight of 391.93 g/mol. Its IUPAC name is 1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone;hydrochloride
PubChem CID118741963
Molecular FormulaC18H22ClN5OS
Molecular Weight391.93 g/mol
Exact Mass391.12
IUPAC Name1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone;hydrochloride
SMILESCc1nc(CC(=O)N2CCC(c3nn(C)c4ncccc34)CC2)cs1.Cl
InChIInChI=1S/C18H21N5OS.ClH/c1-12-20-14(11-25-12)10-16(24)23-8-5-13(6-9-23)17-15-4-3-7-19-18(15)22(2)21-17;/h3-4,7,11,13H,5-6,8-10H2,1-2H3;1H
InChIKeyYACMYDPMSZRUID-UHFFFAOYSA-N
XLogP3.10
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.93
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Indiplon
CID 6450813
US10100058, Example 108
CID 134539513
US10100058, Example 4
CID 134539764
US10100058, Example 105
CID 134540034
US10100058, Example 228
CID 134540119
2-[Phenyl-[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]thiazole
CID 3011483
1-isopropyl-N-(pyridin-2-yl)-6-(thiophen-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 36931909
N-(2-fluoroethyl)-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide
CID 44452549
US10100058, Example 1
CID 134539527
US10100058, Example 36
CID 134539804
1-propan-2-yl-N-pyrimidin-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 137652256
US10030027, Example 241A
CID 129242860

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone;hydrochloride?
The IUPAC name of 1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone;hydrochloride (CID 118741963) is 1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone;hydrochloride?
The canonical SMILES for 1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone;hydrochloride is Cc1nc(CC(=O)N2CCC(c3nn(C)c4ncccc34)CC2)cs1.Cl.
What is the InChIKey of 1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone;hydrochloride?
The InChIKey is YACMYDPMSZRUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS.ClH/c1-12-20-14(11-25-12)10-16(24)23-8-5-13(6-9-23)17-15-4-3-7-19-18(15)22(2)21-17;/h3-4,7,11,13H,5-6,8-10H2,1-2H3;1H.
What are the key properties of 1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone;hydrochloride?
1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone;hydrochloride has a molecular weight of 391.93 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone;hydrochloride is sourced from PubChem (CID 118741963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).