2-(3-chlorophenyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]phenoxy]methyl]-1,3,4-oxadiazole

C21H22ClN3O2 — CID 99806021

IUPAC2-(3-chlorophenyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]phenoxy]methyl]-1,3,4-oxadiazole
SMILESC[C@H]1CCCN(c2ccccc2OCc2nnc(-c3cccc(Cl)c3)o2)C1
InChIInChI=1S/C21H22ClN3O2/c1-15-6-5-11-25(13-15)18-9-2-3-10-19(18)26-14-20-23-24-21(27-20)16-7-4-8-17(22)12-16/h2-4,7-10,12,15H,5-6,11,13-14H2,1H3/t15-/m0/s1
InChIKeyIIVJLEXTSAHVHD-HNNXBMFYSA-N
MW383.88 g/mol
LogP5.21
Rot. Bonds5

About 2-(3-chlorophenyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]phenoxy]methyl]-1,3,4-oxadiazole

2-(3-chlorophenyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]phenoxy]methyl]-1,3,4-oxadiazole (PubChem CID 99806021) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]phenoxy]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]phenoxy]methyl]-1,3,4-oxadiazole
PubChem CID99806021
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name2-(3-chlorophenyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]phenoxy]methyl]-1,3,4-oxadiazole
SMILESC[C@H]1CCCN(c2ccccc2OCc2nnc(-c3cccc(Cl)c3)o2)C1
InChIInChI=1S/C21H22ClN3O2/c1-15-6-5-11-25(13-15)18-9-2-3-10-19(18)26-14-20-23-24-21(27-20)16-7-4-8-17(22)12-16/h2-4,7-10,12,15H,5-6,11,13-14H2,1H3/t15-/m0/s1
InChIKeyIIVJLEXTSAHVHD-HNNXBMFYSA-N
XLogP5.21
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]phenoxy]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3-chlorophenyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]phenoxy]methyl]-1,3,4-oxadiazole (CID 99806021) is 2-(3-chlorophenyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]phenoxy]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-chlorophenyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]phenoxy]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-chlorophenyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]phenoxy]methyl]-1,3,4-oxadiazole is C[C@H]1CCCN(c2ccccc2OCc2nnc(-c3cccc(Cl)c3)o2)C1.
What is the InChIKey of 2-(3-chlorophenyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]phenoxy]methyl]-1,3,4-oxadiazole?
The InChIKey is IIVJLEXTSAHVHD-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-15-6-5-11-25(13-15)18-9-2-3-10-19(18)26-14-20-23-24-21(27-20)16-7-4-8-17(22)12-16/h2-4,7-10,12,15H,5-6,11,13-14H2,1H3/t15-/m0/s1.
What are the key properties of 2-(3-chlorophenyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]phenoxy]methyl]-1,3,4-oxadiazole?
2-(3-chlorophenyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]phenoxy]methyl]-1,3,4-oxadiazole has a molecular weight of 383.88 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]phenoxy]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 99806021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).