ethane;1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone

C22H28N4O2S — CID 142117594

IUPACethane;1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone
SMILESCC.CC1(O)CCN(C(=O)C(c2ccccc2)n2ccc3[nH]ncc3c2=S)CC1
InChIInChI=1S/C20H22N4O2S.C2H6/c1-20(26)8-11-23(12-9-20)18(25)17(14-5-3-2-4-6-14)24-10-7-16-15(19(24)27)13-21-22-16;1-2/h2-7,10,13,17,26H,8-9,11-12H2,1H3,(H,21,22);1-2H3
InChIKeyUEVNYWREXSDVRD-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.08
Rot. Bonds3

About ethane;1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone

ethane;1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone (PubChem CID 142117594) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is ethane;1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone.

Molecular Properties

Compound Nameethane;1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone
PubChem CID142117594
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Nameethane;1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone
SMILESCC.CC1(O)CCN(C(=O)C(c2ccccc2)n2ccc3[nH]ncc3c2=S)CC1
InChIInChI=1S/C20H22N4O2S.C2H6/c1-20(26)8-11-23(12-9-20)18(25)17(14-5-3-2-4-6-14)24-10-7-16-15(19(24)27)13-21-22-16;1-2/h2-7,10,13,17,26H,8-9,11-12H2,1H3,(H,21,22);1-2H3
InChIKeyUEVNYWREXSDVRD-UHFFFAOYSA-N
XLogP4.08
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[1-[2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetyl]piperidin-3-yl] hypoiodite
CID 142117611
1-(4,4-dimethylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
CID 59894333
1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-1H-pyrazolo[4,5-c]pyridine-4-thione
CID 90769720
1-[4-(1-hydroxyethyl)-4-phenylpiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
CID 142117600
1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;uranium
CID 142117595
1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
CID 10177885
1-morpholin-4-yl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
CID 169109612
(2R)-2-amino-1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylethanone
CID 81102948
2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetic acid
CID 67505976
1-(4-hydroxy-4-methylazepan-1-yl)-2-phenylbutan-1-one
CID 107406380
1-[4-(5-bromocyclohepta-1,3,6-trien-1-yl)-4-hydroxypiperidin-1-yl]-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylethanone
CID 142117604
ethane;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetic acid
CID 142117643

Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone?
The IUPAC name of ethane;1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone (CID 142117594) is ethane;1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone.
What is the SMILES notation for ethane;1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone?
The canonical SMILES for ethane;1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone is CC.CC1(O)CCN(C(=O)C(c2ccccc2)n2ccc3[nH]ncc3c2=S)CC1.
What is the InChIKey of ethane;1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone?
The InChIKey is UEVNYWREXSDVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S.C2H6/c1-20(26)8-11-23(12-9-20)18(25)17(14-5-3-2-4-6-14)24-10-7-16-15(19(24)27)13-21-22-16;1-2/h2-7,10,13,17,26H,8-9,11-12H2,1H3,(H,21,22);1-2H3.
What are the key properties of ethane;1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone?
ethane;1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone has a molecular weight of 412.56 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 142117594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).