2-(3,4-dimethoxyphenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone

C25H29N3O4 — CID 90641908

IUPAC2-(3,4-dimethoxyphenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCCC(Cc3nc(-c4ccccc4C)no3)C2)cc1OC
InChIInChI=1S/C25H29N3O4/c1-17-7-4-5-9-20(17)25-26-23(32-27-25)14-19-8-6-12-28(16-19)24(29)15-18-10-11-21(30-2)22(13-18)31-3/h4-5,7,9-11,13,19H,6,8,12,14-16H2,1-3H3
InChIKeyKOIPVXYHCVDKFC-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.09
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone

2-(3,4-dimethoxyphenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone (PubChem CID 90641908) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone
PubChem CID90641908
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCCC(Cc3nc(-c4ccccc4C)no3)C2)cc1OC
InChIInChI=1S/C25H29N3O4/c1-17-7-4-5-9-20(17)25-26-23(32-27-25)14-19-8-6-12-28(16-19)24(29)15-18-10-11-21(30-2)22(13-18)31-3/h4-5,7,9-11,13,19H,6,8,12,14-16H2,1-3H3
InChIKeyKOIPVXYHCVDKFC-UHFFFAOYSA-N
XLogP4.09
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-chloro-2-methoxyphenyl)-[(3R)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
CID 99993374
1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 90641913
N-(3,5-dimethoxyphenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxamide
CID 90642051
2-(4-methoxy-3-methylphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
CID 90642729
3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 90642052
[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone
CID 90642014
N-methyl-N-[2-[(3S)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 99993526
[(3R)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 99993504
N-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxamide
CID 86265980
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxamide
CID 99993635
[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 90641934
[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 90641947

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone (CID 90641908) is 2-(3,4-dimethoxyphenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone is COc1ccc(CC(=O)N2CCCC(Cc3nc(-c4ccccc4C)no3)C2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone?
The InChIKey is KOIPVXYHCVDKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-17-7-4-5-9-20(17)25-26-23(32-27-25)14-19-8-6-12-28(16-19)24(29)15-18-10-11-21(30-2)22(13-18)31-3/h4-5,7,9-11,13,19H,6,8,12,14-16H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone has a molecular weight of 435.52 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 90641908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).