4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one

C15H19NO3S — CID 86730513

IUPAC4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one
SMILESCc1c(S(=O)CC2CCNCC2)ccc2c1COC2=O
InChIInChI=1S/C15H19NO3S/c1-10-13-8-19-15(17)12(13)2-3-14(10)20(18)9-11-4-6-16-7-5-11/h2-3,11,16H,4-9H2,1H3
InChIKeyXLMFNEAEABHBCQ-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.77
Rot. Bonds3

About 4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one

4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one (PubChem CID 86730513) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one
PubChem CID86730513
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one
SMILESCc1c(S(=O)CC2CCNCC2)ccc2c1COC2=O
InChIInChI=1S/C15H19NO3S/c1-10-13-8-19-15(17)12(13)2-3-14(10)20(18)9-11-4-6-16-7-5-11/h2-3,11,16H,4-9H2,1H3
InChIKeyXLMFNEAEABHBCQ-UHFFFAOYSA-N
XLogP1.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-5-(piperidin-4-ylmethylsulfanyl)-3H-2-benzofuran-1-one;2,2,2-trifluoroacetic acid
CID 171925642
5-(3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-d][1,4]diazepin-3-yl)-4-methyl-3H-2-benzofuran-1-one
CID 90247546
5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane
CID 142367482
5-[(2R,6R)-6-(hydroxymethyl)piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 137351197
5-[1-hydroxy-2-[(1-pyrrolidin-3-ylcyclobutyl)amino]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 134261033
4-methyl-1-oxo-3H-2-benzofuran-5-carbonitrile
CID 122620206
4-methyl-5-[(2R)-6-methylmorpholin-2-yl]-3H-2-benzofuran-1-one
CID 137351137
5-methyl-2-[(R)-piperidin-4-ylmethylsulfinyl]pyridine
CID 97162928
[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-4-yl] N-methylcarbamate
CID 137350947
5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 124560268
3-(piperidin-4-ylmethylsulfinyl)phenol
CID 84701440
5-(5-ethyl-1,4-oxazepan-2-yl)-4-methyl-3H-2-benzofuran-1-one
CID 123745622

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one?
The IUPAC name of 4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one (CID 86730513) is 4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one?
The canonical SMILES for 4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one is Cc1c(S(=O)CC2CCNCC2)ccc2c1COC2=O.
What is the InChIKey of 4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one?
The InChIKey is XLMFNEAEABHBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-10-13-8-19-15(17)12(13)2-3-14(10)20(18)9-11-4-6-16-7-5-11/h2-3,11,16H,4-9H2,1H3.
What are the key properties of 4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one?
4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one has a molecular weight of 293.39 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 86730513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).