3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one

C18H23N3O2 — CID 2013100

IUPAC3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one
SMILESCc1ccc(-c2noc(CCC(=O)N3CCCC[C@@H]3C)n2)cc1
InChIInChI=1S/C18H23N3O2/c1-13-6-8-15(9-7-13)18-19-16(23-20-18)10-11-17(22)21-12-4-3-5-14(21)2/h6-9,14H,3-5,10-12H2,1-2H3/t14-/m0/s1
InChIKeyWFXZVPHHINFJHU-AWEZNQCLSA-N
MW313.40 g/mol
LogP3.38
Rot. Bonds4

About 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one

3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one (PubChem CID 2013100) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one
PubChem CID2013100
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one
SMILESCc1ccc(-c2noc(CCC(=O)N3CCCC[C@@H]3C)n2)cc1
InChIInChI=1S/C18H23N3O2/c1-13-6-8-15(9-7-13)18-19-16(23-20-18)10-11-17(22)21-12-4-3-5-14(21)2/h6-9,14H,3-5,10-12H2,1-2H3/t14-/m0/s1
InChIKeyWFXZVPHHINFJHU-AWEZNQCLSA-N
XLogP3.38
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one with MolForge

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Related Compounds

1-[(2S)-2-methylpyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 95782745
1-(2-methylpiperidin-1-yl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 24537574
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one
CID 95764797
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride
CID 119435405
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 70727121
1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidine-2-carboxylic acid
CID 119176152
1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122114208
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 17413481
1-[2-(aminomethyl)piperidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 119467189
6-methyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidine-3-carboxylic acid
CID 122114141
1-[2-(aminomethyl)piperidin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 119469217
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one
CID 51647210

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one?
The IUPAC name of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one (CID 2013100) is 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one is Cc1ccc(-c2noc(CCC(=O)N3CCCC[C@@H]3C)n2)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one?
The InChIKey is WFXZVPHHINFJHU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-13-6-8-15(9-7-13)18-19-16(23-20-18)10-11-17(22)21-12-4-3-5-14(21)2/h6-9,14H,3-5,10-12H2,1-2H3/t14-/m0/s1.
What are the key properties of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one?
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one has a molecular weight of 313.40 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 2013100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).