5-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-3-(2-phenylethyl)-1,2,4-oxadiazole

C30H33N3O3 — CID 156796129

IUPAC5-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-3-(2-phenylethyl)-1,2,4-oxadiazole
SMILESCOc1cccc(C(c2nc(CCc3ccccc3)no2)N2CCC(c3ccccc3)CC2)c1OC
InChIInChI=1S/C30H33N3O3/c1-34-26-15-9-14-25(29(26)35-2)28(33-20-18-24(19-21-33)23-12-7-4-8-13-23)30-31-27(32-36-30)17-16-22-10-5-3-6-11-22/h3-15,24,28H,16-21H2,1-2H3
InChIKeyJHIQOUNISLHMCD-UHFFFAOYSA-N
MW483.61 g/mol
LogP5.84
Rot. Bonds9

About 5-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-3-(2-phenylethyl)-1,2,4-oxadiazole

5-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-3-(2-phenylethyl)-1,2,4-oxadiazole (PubChem CID 156796129) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is 5-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-3-(2-phenylethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-3-(2-phenylethyl)-1,2,4-oxadiazole
PubChem CID156796129
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC Name5-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-3-(2-phenylethyl)-1,2,4-oxadiazole
SMILESCOc1cccc(C(c2nc(CCc3ccccc3)no2)N2CCC(c3ccccc3)CC2)c1OC
InChIInChI=1S/C30H33N3O3/c1-34-26-15-9-14-25(29(26)35-2)28(33-20-18-24(19-21-33)23-12-7-4-8-13-23)30-31-27(32-36-30)17-16-22-10-5-3-6-11-22/h3-15,24,28H,16-21H2,1-2H3
InChIKeyJHIQOUNISLHMCD-UHFFFAOYSA-N
XLogP5.84
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-5-(2-phenylethyl)-1,2,4-thiadiazole
CID 156796121
(E)-[1-(2,3-dimethoxyphenyl)-1-(4-phenylpiperidin-1-yl)propan-2-ylidene]hydrazine
CID 156796304
1-[(2,3-dimethoxyphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxylic acid
CID 3949062
1-adamantyl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 156506633
2-azabicyclo[2.1.1]hexan-2-yl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 156506370
3-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole
CID 134700481
1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride
CID 171668406
1-[(2,3-dimethoxyphenyl)-(5-ethyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid
CID 3512892
N-amino-N'-tert-butyl-2-(2,3-dimethoxyphenyl)-2-(4-phenylpiperidin-1-yl)ethanimidamide;ethane
CID 156796118
1-[(2,3-dimethoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperazine
CID 3890926
1-[(2,3-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3600739
1-(2,3-dimethoxyphenyl)-N-methyl-3-phenylpropan-1-amine
CID 105094223

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-3-(2-phenylethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-3-(2-phenylethyl)-1,2,4-oxadiazole (CID 156796129) is 5-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-3-(2-phenylethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-3-(2-phenylethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-3-(2-phenylethyl)-1,2,4-oxadiazole is COc1cccc(C(c2nc(CCc3ccccc3)no2)N2CCC(c3ccccc3)CC2)c1OC.
What is the InChIKey of 5-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-3-(2-phenylethyl)-1,2,4-oxadiazole?
The InChIKey is JHIQOUNISLHMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-34-26-15-9-14-25(29(26)35-2)28(33-20-18-24(19-21-33)23-12-7-4-8-13-23)30-31-27(32-36-30)17-16-22-10-5-3-6-11-22/h3-15,24,28H,16-21H2,1-2H3.
What are the key properties of 5-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-3-(2-phenylethyl)-1,2,4-oxadiazole?
5-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-3-(2-phenylethyl)-1,2,4-oxadiazole has a molecular weight of 483.61 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-3-(2-phenylethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 156796129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).