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

C20H27N3O3 — CID 3226033

IUPAC1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCCC(c2nc(-c3ccc(OC)cc3)no2)C1
InChIInChI=1S/C20H27N3O3/c1-3-4-5-8-18(24)23-13-6-7-16(14-23)20-21-19(22-26-20)15-9-11-17(25-2)12-10-15/h9-12,16H,3-8,13-14H2,1-2H3
InChIKeyGHXVOJCMKPUIPO-UHFFFAOYSA-N
MW357.45 g/mol
LogP4.03
Rot. Bonds7

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

1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one (PubChem CID 3226033) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
PubChem CID3226033
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCCC(c2nc(-c3ccc(OC)cc3)no2)C1
InChIInChI=1S/C20H27N3O3/c1-3-4-5-8-18(24)23-13-6-7-16(14-23)20-21-19(22-26-20)15-9-11-17(25-2)12-10-15/h9-12,16H,3-8,13-14H2,1-2H3
InChIKeyGHXVOJCMKPUIPO-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one?
The IUPAC name of 1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one (CID 3226033) is 1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one?
The canonical SMILES for 1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one is CCCCCC(=O)N1CCCC(c2nc(-c3ccc(OC)cc3)no2)C1.
What is the InChIKey of 1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one?
The InChIKey is GHXVOJCMKPUIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-3-4-5-8-18(24)23-13-6-7-16(14-23)20-21-19(22-26-20)15-9-11-17(25-2)12-10-15/h9-12,16H,3-8,13-14H2,1-2H3.
What are the key properties of 1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one?
1-[3-[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 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one is sourced from PubChem (CID 3226033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).