3-benzyl-5-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole

C17H23N3O2 — CID 42395337

IUPAC3-benzyl-5-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOC[C@H]1CCCN(Cc2nc(Cc3ccccc3)no2)C1
InChIInChI=1S/C17H23N3O2/c1-21-13-15-8-5-9-20(11-15)12-17-18-16(19-22-17)10-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3/t15-/m0/s1
InChIKeyXRSPANMLEZYHHD-HNNXBMFYSA-N
MW301.39 g/mol
LogP2.52
Rot. Bonds6

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

3-benzyl-5-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 42395337) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-benzyl-5-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-benzyl-5-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID42395337
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name3-benzyl-5-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOC[C@H]1CCCN(Cc2nc(Cc3ccccc3)no2)C1
InChIInChI=1S/C17H23N3O2/c1-21-13-15-8-5-9-20(11-15)12-17-18-16(19-22-17)10-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3/t15-/m0/s1
InChIKeyXRSPANMLEZYHHD-HNNXBMFYSA-N
XLogP2.52
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-5-[[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 45251270
[1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanol
CID 62021565
3-benzyl-5-[[(3R)-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 164639430
3-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 39755777
5-[[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]methyl]-3-(phenoxymethyl)-1,2,4-oxadiazole
CID 45175492
(3R)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol
CID 63365319
1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpiperidin-4-amine
CID 79874615
(3S,4R)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 79410414
3-(cyclopropylmethyl)-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 45214637
[1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]methanol
CID 111442495
3-benzyl-5-[[3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 167801523
5-[(3-methoxypiperidin-1-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole
CID 45182318

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-benzyl-5-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole (CID 42395337) is 3-benzyl-5-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-benzyl-5-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-benzyl-5-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole is COC[C@H]1CCCN(Cc2nc(Cc3ccccc3)no2)C1.
What is the InChIKey of 3-benzyl-5-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is XRSPANMLEZYHHD-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-21-13-15-8-5-9-20(11-15)12-17-18-16(19-22-17)10-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3/t15-/m0/s1.
What are the key properties of 3-benzyl-5-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole?
3-benzyl-5-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 301.39 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 42395337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).