methyl 4-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-4-oxobutanoate

C18H23NO4S — CID 45208875

IUPACmethyl 4-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCC(C(=O)c2ccc(SC)cc2)C1
InChIInChI=1S/C18H23NO4S/c1-23-17(21)10-9-16(20)19-11-3-4-14(12-19)18(22)13-5-7-15(24-2)8-6-13/h5-8,14H,3-4,9-12H2,1-2H3
InChIKeyJOLGUGNRCNOWSY-UHFFFAOYSA-N
MW349.45 g/mol
LogP2.78
Rot. Bonds6

About methyl 4-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-4-oxobutanoate

methyl 4-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-4-oxobutanoate (PubChem CID 45208875) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is methyl 4-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-4-oxobutanoate
PubChem CID45208875
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Namemethyl 4-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCC(C(=O)c2ccc(SC)cc2)C1
InChIInChI=1S/C18H23NO4S/c1-23-17(21)10-9-16(20)19-11-3-4-14(12-19)18(22)13-5-7-15(24-2)8-6-13/h5-8,14H,3-4,9-12H2,1-2H3
InChIKeyJOLGUGNRCNOWSY-UHFFFAOYSA-N
XLogP2.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-Methylpiperidin-3-yl)[4-(methylthio)phenyl]methanone
CID 16191177
(1-But-2-ynoylpiperidin-3-yl)[4-(methylthio)phenyl]methanone
CID 23723236
1-Propanone, 2-methyl-1-(4-(methylthio)phenyl)-3-(1-piperidinyl)-, hydrochloride
CID 3053182
Methyl 5-{3-[2-(methylthio)benzoyl]-1-piperidinyl}-5-oxopentanoate
CID 23723891
[1-(3-Methoxypropanoyl)piperidin-3-yl][2-(methylthio)phenyl]methanone
CID 23723979
Methyl 4-[3-(2,5-difluorobenzoyl)-1-piperidinyl]-4-oxobutanoate
CID 23723603
3-(2-{3-[4-(Methylthio)benzoyl]-1-piperidinyl}-2-oxoethyl)-1,3-oxazolidin-2-one
CID 24793820
1-[4-(4-Fluorophenyl)piperidin-1-yl]-4-(4-methylsulfanylphenyl)butane-1,4-dione
CID 44764587
2-Methyl-1-(4-methylsulfanylphenyl)-3-piperidin-1-ylpropan-1-one
CID 3053183
Tert-butyl 4-[4-[4-(fluoromethylsulfinyl)phenyl]-4-oxobutyl]piperidine-1-carboxylate
CID 16035979
4-[4-(4-Fluoromethylsulfanylphenyl)-4-oxobutyl]piperidine-1-carboxylic acid tert-butyl ester
CID 67082474
Tert-butyl 4-(2-fluoro-5-(methylthio)benzoyl)piperidine-1-carboxylate
CID 118308664

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-4-oxobutanoate (CID 45208875) is methyl 4-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCCC(C(=O)c2ccc(SC)cc2)C1.
What is the InChIKey of methyl 4-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-4-oxobutanoate?
The InChIKey is JOLGUGNRCNOWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-23-17(21)10-9-16(20)19-11-3-4-14(12-19)18(22)13-5-7-15(24-2)8-6-13/h5-8,14H,3-4,9-12H2,1-2H3.
What are the key properties of methyl 4-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-4-oxobutanoate?
methyl 4-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-4-oxobutanoate has a molecular weight of 349.45 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 45208875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).