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

C23H27N3O2 — CID 45251270

IUPAC3-benzyl-5-[[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccccc1OCC1CCCN(Cc2nc(Cc3ccccc3)no2)C1
InChIInChI=1S/C23H27N3O2/c1-18-8-5-6-12-21(18)27-17-20-11-7-13-26(15-20)16-23-24-22(25-28-23)14-19-9-3-2-4-10-19/h2-6,8-10,12,20H,7,11,13-17H2,1H3
InChIKeyCSRGAFISVVLPGT-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.26
Rot. Bonds7

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

3-benzyl-5-[[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 45251270) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-benzyl-5-[[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-benzyl-5-[[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID45251270
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name3-benzyl-5-[[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccccc1OCC1CCCN(Cc2nc(Cc3ccccc3)no2)C1
InChIInChI=1S/C23H27N3O2/c1-18-8-5-6-12-21(18)27-17-20-11-7-13-26(15-20)16-23-24-22(25-28-23)14-19-9-3-2-4-10-19/h2-6,8-10,12,20H,7,11,13-17H2,1H3
InChIKeyCSRGAFISVVLPGT-UHFFFAOYSA-N
XLogP4.26
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-5-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 42395337
[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
5-[[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]methyl]-3-(phenoxymethyl)-1,2,4-oxadiazole
CID 45175492
5-[[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrimidin-2-amine
CID 95131164
5-[[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrimidin-2-amine
CID 95131163
3-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 39755777
(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-methoxy-4-[[1-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]methoxy]benzonitrile
CID 155913832
3-benzyl-5-[[3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 167801523

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-benzyl-5-[[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole (CID 45251270) is 3-benzyl-5-[[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-benzyl-5-[[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-benzyl-5-[[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole is Cc1ccccc1OCC1CCCN(Cc2nc(Cc3ccccc3)no2)C1.
What is the InChIKey of 3-benzyl-5-[[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is CSRGAFISVVLPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-18-8-5-6-12-21(18)27-17-20-11-7-13-26(15-20)16-23-24-22(25-28-23)14-19-9-3-2-4-10-19/h2-6,8-10,12,20H,7,11,13-17H2,1H3.
What are the key properties of 3-benzyl-5-[[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole?
3-benzyl-5-[[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 377.49 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 45251270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).