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

C20H27N3O2 — CID 42760280

IUPAC1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCCC(c2nc(-c3cccc(C)c3)no2)C1
InChIInChI=1S/C20H27N3O2/c1-3-4-5-11-18(24)23-12-7-10-17(14-23)20-21-19(22-25-20)16-9-6-8-15(2)13-16/h6,8-9,13,17H,3-5,7,10-12,14H2,1-2H3
InChIKeyIYUBNKUDHFGGNT-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.33
Rot. Bonds6

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

1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one (PubChem CID 42760280) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
PubChem CID42760280
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCCC(c2nc(-c3cccc(C)c3)no2)C1
InChIInChI=1S/C20H27N3O2/c1-3-4-5-11-18(24)23-12-7-10-17(14-23)20-21-19(22-25-20)16-9-6-8-15(2)13-16/h6,8-9,13,17H,3-5,7,10-12,14H2,1-2H3
InChIKeyIYUBNKUDHFGGNT-UHFFFAOYSA-N
XLogP4.33
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]heptan-1-one
CID 42760296
6-amino-1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
CID 3334833
1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]hexan-1-one
CID 4037944
1-[(3S)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]heptan-1-one
CID 7351261
1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
CID 3986226
2-methoxy-1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 3879155
(4-butylphenyl)-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3578893
[6-[(3S)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-6-oxohexyl]azanium
CID 7289117
(3-chlorophenyl)-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3912451
1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]octan-1-one
CID 3589573
(3R)-N-(3-ethylphenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7297536
ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-oxobutanoate
CID 42760340

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one?
The IUPAC name of 1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one (CID 42760280) is 1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one?
The canonical SMILES for 1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one is CCCCCC(=O)N1CCCC(c2nc(-c3cccc(C)c3)no2)C1.
What is the InChIKey of 1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one?
The InChIKey is IYUBNKUDHFGGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-3-4-5-11-18(24)23-12-7-10-17(14-23)20-21-19(22-25-20)16-9-6-8-15(2)13-16/h6,8-9,13,17H,3-5,7,10-12,14H2,1-2H3.
What are the key properties of 1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one?
1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one has a molecular weight of 341.45 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one is sourced from PubChem (CID 42760280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).