1-[(3S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-2-phenylethanone

C18H23N3O2S — CID 95728184

IUPAC1-[(3S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-2-phenylethanone
SMILESCSCc1noc(CN2CCC[C@H](C(=O)Cc3ccccc3)C2)n1
InChIInChI=1S/C18H23N3O2S/c1-24-13-17-19-18(23-20-17)12-21-9-5-8-15(11-21)16(22)10-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3/t15-/m0/s1
InChIKeyTZSSSFRZOOGZDK-HNNXBMFYSA-N
MW345.47 g/mol
LogP2.96
Rot. Bonds7

About 1-[(3S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-2-phenylethanone

1-[(3S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-2-phenylethanone (PubChem CID 95728184) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[(3S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(3S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-2-phenylethanone
PubChem CID95728184
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name1-[(3S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-2-phenylethanone
SMILESCSCc1noc(CN2CCC[C@H](C(=O)Cc3ccccc3)C2)n1
InChIInChI=1S/C18H23N3O2S/c1-24-13-17-19-18(23-20-17)12-21-9-5-8-15(11-21)16(22)10-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3/t15-/m0/s1
InChIKeyTZSSSFRZOOGZDK-HNNXBMFYSA-N
XLogP2.96
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-2-phenylethanone with MolForge

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Related Compounds

1-[1-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-3-methylbutan-1-one
CID 45201740
1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxylic acid
CID 43440669
1-[1-[(3-methylquinoxalin-2-yl)methyl]piperidin-3-yl]-2-phenylethanone
CID 56885682
5-[[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
CID 91833402
1-[1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-2-phenylethanone
CID 56896479
[1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanol
CID 62021565
1-[(3R)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-3-phenylpropan-1-one
CID 25448073
(3-methylpiperidin-1-yl)-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone
CID 43929304
(2S)-2-methyl-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-oxazepane
CID 124757493
methyl 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxylate
CID 78920518
3-benzyl-5-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 42395337
2-phenyl-1-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]ethanone
CID 95896053

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-2-phenylethanone?
The IUPAC name of 1-[(3S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-2-phenylethanone (CID 95728184) is 1-[(3S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(3S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-2-phenylethanone?
The canonical SMILES for 1-[(3S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-2-phenylethanone is CSCc1noc(CN2CCC[C@H](C(=O)Cc3ccccc3)C2)n1.
What is the InChIKey of 1-[(3S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-2-phenylethanone?
The InChIKey is TZSSSFRZOOGZDK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-24-13-17-19-18(23-20-17)12-21-9-5-8-15(11-21)16(22)10-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-2-phenylethanone?
1-[(3S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-2-phenylethanone has a molecular weight of 345.47 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-2-phenylethanone is sourced from PubChem (CID 95728184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).