3-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one

C22H24N2O4S — CID 172860235

IUPAC3-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one
SMILESCS(=O)(=O)N1CCC(CCOC2=C(c3cccnc3)C(=O)c3ccccc32)CC1
InChIInChI=1S/C22H24N2O4S/c1-29(26,27)24-12-8-16(9-13-24)10-14-28-22-19-7-3-2-6-18(19)21(25)20(22)17-5-4-11-23-15-17/h2-7,11,15-16H,8-10,12-14H2,1H3
InChIKeyZGESOPWBWTUNMP-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.22
Rot. Bonds6

About 3-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one

3-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one (PubChem CID 172860235) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 3-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one.

Molecular Properties

Compound Name3-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one
PubChem CID172860235
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name3-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one
SMILESCS(=O)(=O)N1CCC(CCOC2=C(c3cccnc3)C(=O)c3ccccc32)CC1
InChIInChI=1S/C22H24N2O4S/c1-29(26,27)24-12-8-16(9-13-24)10-14-28-22-19-7-3-2-6-18(19)21(25)20(22)17-5-4-11-23-15-17/h2-7,11,15-16H,8-10,12-14H2,1H3
InChIKeyZGESOPWBWTUNMP-UHFFFAOYSA-N
XLogP3.22
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine
CID 110269303
6-(1-methylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 113082631
3-(2,4-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one
CID 70307500
4-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]benzoic acid
CID 110120379
N-(1-methylsulfonylpiperidin-4-yl)pyridine-3-carboxamide
CID 3218770
N-[4-(1-methylsulfonylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide
CID 54177071
3-(3,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one
CID 51002191
2-(1-methylsulfonylpiperidin-3-yl)-5-pyridin-3-ylpyrazine
CID 110257451
2-methyl-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]propan-2-amine
CID 63878235
3-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126943090
5-(2-morpholin-4-ylethoxy)-3-phenyl-2-pyridin-3-ylinden-1-one
CID 51002145
N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]propane-2-sulfonamide
CID 90521218

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one?
The IUPAC name of 3-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one (CID 172860235) is 3-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one.
What is the SMILES notation for 3-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one?
The canonical SMILES for 3-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one is CS(=O)(=O)N1CCC(CCOC2=C(c3cccnc3)C(=O)c3ccccc32)CC1.
What is the InChIKey of 3-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one?
The InChIKey is ZGESOPWBWTUNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-29(26,27)24-12-8-16(9-13-24)10-14-28-22-19-7-3-2-6-18(19)21(25)20(22)17-5-4-11-23-15-17/h2-7,11,15-16H,8-10,12-14H2,1H3.
What are the key properties of 3-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one?
3-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one has a molecular weight of 412.51 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one is sourced from PubChem (CID 172860235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).