3-(2-phenylmethoxyethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole

C16H21N3O2 — CID 99727968

IUPAC3-(2-phenylmethoxyethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
SMILESc1ccc(COCCc2noc([C@@H]3CCCCN3)n2)cc1
InChIInChI=1S/C16H21N3O2/c1-2-6-13(7-3-1)12-20-11-9-15-18-16(21-19-15)14-8-4-5-10-17-14/h1-3,6-7,14,17H,4-5,8-12H2/t14-/m0/s1
InChIKeyJMRSAYSGYNBOCM-AWEZNQCLSA-N
MW287.36 g/mol
LogP2.64
Rot. Bonds6

About 3-(2-phenylmethoxyethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole

3-(2-phenylmethoxyethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole (PubChem CID 99727968) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-(2-phenylmethoxyethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-phenylmethoxyethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
PubChem CID99727968
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-(2-phenylmethoxyethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
SMILESc1ccc(COCCc2noc([C@@H]3CCCCN3)n2)cc1
InChIInChI=1S/C16H21N3O2/c1-2-6-13(7-3-1)12-20-11-9-15-18-16(21-19-15)14-8-4-5-10-17-14/h1-3,6-7,14,17H,4-5,8-12H2/t14-/m0/s1
InChIKeyJMRSAYSGYNBOCM-AWEZNQCLSA-N
XLogP2.64
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
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 3-(2-phenylmethoxyethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-phenylmethoxyethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole (CID 99727968) is 3-(2-phenylmethoxyethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-phenylmethoxyethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-phenylmethoxyethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole is c1ccc(COCCc2noc([C@@H]3CCCCN3)n2)cc1.
What is the InChIKey of 3-(2-phenylmethoxyethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is JMRSAYSGYNBOCM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-6-13(7-3-1)12-20-11-9-15-18-16(21-19-15)14-8-4-5-10-17-14/h1-3,6-7,14,17H,4-5,8-12H2/t14-/m0/s1.
What are the key properties of 3-(2-phenylmethoxyethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole?
3-(2-phenylmethoxyethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 287.36 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylmethoxyethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 99727968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).