(4-methyl-1-benzofuran-2-yl)-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone

C17H21NO2S — CID 166256816

IUPAC(4-methyl-1-benzofuran-2-yl)-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone
SMILESCSCC1CCN(C(=O)c2cc3c(C)cccc3o2)CC1
InChIInChI=1S/C17H21NO2S/c1-12-4-3-5-15-14(12)10-16(20-15)17(19)18-8-6-13(7-9-18)11-21-2/h3-5,10,13H,6-9,11H2,1-2H3
InChIKeyXXOMAWQQFFTFQM-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.96
Rot. Bonds3

About (4-methyl-1-benzofuran-2-yl)-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone

(4-methyl-1-benzofuran-2-yl)-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone (PubChem CID 166256816) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is (4-methyl-1-benzofuran-2-yl)-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methyl-1-benzofuran-2-yl)-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone
PubChem CID166256816
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name(4-methyl-1-benzofuran-2-yl)-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone
SMILESCSCC1CCN(C(=O)c2cc3c(C)cccc3o2)CC1
InChIInChI=1S/C17H21NO2S/c1-12-4-3-5-15-14(12)10-16(20-15)17(19)18-8-6-13(7-9-18)11-21-2/h3-5,10,13H,6-9,11H2,1-2H3
InChIKeyXXOMAWQQFFTFQM-UHFFFAOYSA-N
XLogP3.96
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R)-3-aminopyrrolidine-1-carbonyl]-5-methylchromen-4-one
CID 138533301
1-benzofuran-2-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63248546
(4-methyl-1-benzofuran-2-yl)-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethanone
CID 167825931
1-benzofuran-2-yl-[4-(chloromethyl)piperidin-1-yl]methanone
CID 55188193
2-(4-methylpiperidine-1-carbonyl)chromen-4-one
CID 26773752
2-[(3R)-3-fluoropyrrolidine-1-carbonyl]-5-methylchromen-4-one
CID 138533307
(4-methyl-1-benzofuran-2-yl)-[3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 138023366
methyl 4-methyl-1-benzofuran-2-carboxylate
CID 165463716
(4-aminopiperidin-1-yl)-(5,6-dimethyl-1-benzofuran-2-yl)methanone;hydrochloride
CID 119373219
1-benzofuran-2-yl-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63263992
[3-(aminomethyl)pyrrolidin-1-yl]-(1-benzofuran-2-yl)methanone
CID 62063378
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5,6-dimethyl-1-benzofuran-2-yl)methanone
CID 124611196

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1-benzofuran-2-yl)-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone?
The IUPAC name of (4-methyl-1-benzofuran-2-yl)-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone (CID 166256816) is (4-methyl-1-benzofuran-2-yl)-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-methyl-1-benzofuran-2-yl)-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for (4-methyl-1-benzofuran-2-yl)-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone is CSCC1CCN(C(=O)c2cc3c(C)cccc3o2)CC1.
What is the InChIKey of (4-methyl-1-benzofuran-2-yl)-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone?
The InChIKey is XXOMAWQQFFTFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-12-4-3-5-15-14(12)10-16(20-15)17(19)18-8-6-13(7-9-18)11-21-2/h3-5,10,13H,6-9,11H2,1-2H3.
What are the key properties of (4-methyl-1-benzofuran-2-yl)-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone?
(4-methyl-1-benzofuran-2-yl)-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone has a molecular weight of 303.43 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1-benzofuran-2-yl)-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 166256816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).