1-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one

C20H27N3O3 — CID 7327576

IUPAC1-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCCC[C@H]1c1nc(-c2ccc(OC)cc2)no1
InChIInChI=1S/C20H27N3O3/c1-3-4-5-9-18(24)23-14-7-6-8-17(23)20-21-19(22-26-20)15-10-12-16(25-2)13-11-15/h10-13,17H,3-9,14H2,1-2H3/t17-/m0/s1
InChIKeyASBKKJUHXZBUHQ-KRWDZBQOSA-N
MW357.45 g/mol
LogP4.38
Rot. Bonds7

About 1-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one

1-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one (PubChem CID 7327576) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
PubChem CID7327576
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCCC[C@H]1c1nc(-c2ccc(OC)cc2)no1
InChIInChI=1S/C20H27N3O3/c1-3-4-5-9-18(24)23-14-7-6-8-17(23)20-21-19(22-26-20)15-10-12-16(25-2)13-11-15/h10-13,17H,3-9,14H2,1-2H3/t17-/m0/s1
InChIKeyASBKKJUHXZBUHQ-KRWDZBQOSA-N
XLogP4.38
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-amino-1-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
CID 7296938
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]heptan-1-one
CID 4310348
ethyl 4-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-oxobutanoate
CID 42760428
3-cyclopentyl-1-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 4046080
1-[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]hexan-1-one
CID 7236978
1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pentan-1-one
CID 4992104
[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone
CID 7288453
1-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 812478
cyclobutyl-[(2R)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 813039
1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]nonan-1-one
CID 3941712
(2R)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpyrrolidine-1-carboxamide
CID 95057870
1-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 75527839

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one?
The IUPAC name of 1-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one (CID 7327576) is 1-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one?
The canonical SMILES for 1-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one is CCCCCC(=O)N1CCCC[C@H]1c1nc(-c2ccc(OC)cc2)no1.
What is the InChIKey of 1-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one?
The InChIKey is ASBKKJUHXZBUHQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-3-4-5-9-18(24)23-14-7-6-8-17(23)20-21-19(22-26-20)15-10-12-16(25-2)13-11-15/h10-13,17H,3-9,14H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one?
1-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one has a molecular weight of 357.45 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one is sourced from PubChem (CID 7327576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).