1-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpiperidin-4-yl]ethanone

C18H23N3O2S — CID 56888771

IUPAC1-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpiperidin-4-yl]ethanone
SMILESCSCc1noc(CN2CCC(C(C)=O)(c3ccccc3)CC2)n1
InChIInChI=1S/C18H23N3O2S/c1-14(22)18(15-6-4-3-5-7-15)8-10-21(11-9-18)12-17-19-16(13-24-2)20-23-17/h3-7H,8-13H2,1-2H3
InChIKeyXLXBQYLFCHXURC-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.06
Rot. Bonds6

About 1-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpiperidin-4-yl]ethanone

1-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpiperidin-4-yl]ethanone (PubChem CID 56888771) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpiperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpiperidin-4-yl]ethanone
PubChem CID56888771
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name1-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpiperidin-4-yl]ethanone
SMILESCSCc1noc(CN2CCC(C(C)=O)(c3ccccc3)CC2)n1
InChIInChI=1S/C18H23N3O2S/c1-14(22)18(15-6-4-3-5-7-15)8-10-21(11-9-18)12-17-19-16(13-24-2)20-23-17/h3-7H,8-13H2,1-2H3
InChIKeyXLXBQYLFCHXURC-UHFFFAOYSA-N
XLogP3.06
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpiperidin-4-yl]ethanone with MolForge

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Related Compounds

1-[(3S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-2-phenylethanone
CID 95728184
3-(methylsulfanylmethyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 62691902
2-(2-methylpropyl)-8-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72846570
7-(2-hydroxyethyl)-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 86285913
[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyridin-2-ylmethanol
CID 118771614
(5R)-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
CID 97149425
1-[4-phenyl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-4-yl]ethanone
CID 56899461
2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
CID 42859056
2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-N-(3-chlorophenyl)-1,3-oxazole-4-carboxamide
CID 42859054
5-[[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
CID 91833402
(5S)-3-methyl-9-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95708927
5-benzyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
CID 56648390

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpiperidin-4-yl]ethanone?
The IUPAC name of 1-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpiperidin-4-yl]ethanone (CID 56888771) is 1-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpiperidin-4-yl]ethanone.
What is the SMILES notation for 1-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpiperidin-4-yl]ethanone?
The canonical SMILES for 1-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpiperidin-4-yl]ethanone is CSCc1noc(CN2CCC(C(C)=O)(c3ccccc3)CC2)n1.
What is the InChIKey of 1-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpiperidin-4-yl]ethanone?
The InChIKey is XLXBQYLFCHXURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-14(22)18(15-6-4-3-5-7-15)8-10-21(11-9-18)12-17-19-16(13-24-2)20-23-17/h3-7H,8-13H2,1-2H3.
What are the key properties of 1-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpiperidin-4-yl]ethanone?
1-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpiperidin-4-yl]ethanone has a molecular weight of 345.47 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpiperidin-4-yl]ethanone is sourced from PubChem (CID 56888771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).