1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione

C25H27N3O5 — CID 146948181

IUPAC1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
SMILESCOc1ccc(-c2noc(C3CCN(C(=O)CCC(=O)c4ccccc4)CC3)n2)cc1OC
InChIInChI=1S/C25H27N3O5/c1-31-21-10-8-19(16-22(21)32-2)24-26-25(33-27-24)18-12-14-28(15-13-18)23(30)11-9-20(29)17-6-4-3-5-7-17/h3-8,10,16,18H,9,11-15H2,1-2H3
InChIKeyAIEYWGGZRDGPIN-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.12
Rot. Bonds8

About 1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione

1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione (PubChem CID 146948181) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
PubChem CID146948181
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
SMILESCOc1ccc(-c2noc(C3CCN(C(=O)CCC(=O)c4ccccc4)CC3)n2)cc1OC
InChIInChI=1S/C25H27N3O5/c1-31-21-10-8-19(16-22(21)32-2)24-26-25(33-27-24)18-12-14-28(15-13-18)23(30)11-9-20(29)17-6-4-3-5-7-17/h3-8,10,16,18H,9,11-15H2,1-2H3
InChIKeyAIEYWGGZRDGPIN-UHFFFAOYSA-N
XLogP4.12
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 134478036
1-[4-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 159726527
(2R)-2-cyclopropyl-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 148630812
N-[1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 134477579
1-[3-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 158389390
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 27444747
2-[(2S)-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 140885832
3-(2-methoxy-4-methylphenoxy)-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 86881664
2-benzamidopropanoic acid;N-[1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-oxopropan-2-yl]benzamide;3-(3,4-dimethoxyphenyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 162141329
[4-[4-[4-[3-(3-cyclopentyloxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]phenyl]phenyl]-[4-[3-(3-cyclopentyloxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 59651080
ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-oxobutanoate
CID 42760340
1-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]decan-1-one
CID 3309254

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione?
The IUPAC name of 1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione (CID 146948181) is 1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione.
What is the SMILES notation for 1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione?
The canonical SMILES for 1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione is COc1ccc(-c2noc(C3CCN(C(=O)CCC(=O)c4ccccc4)CC3)n2)cc1OC.
What is the InChIKey of 1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione?
The InChIKey is AIEYWGGZRDGPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-31-21-10-8-19(16-22(21)32-2)24-26-25(33-27-24)18-12-14-28(15-13-18)23(30)11-9-20(29)17-6-4-3-5-7-17/h3-8,10,16,18H,9,11-15H2,1-2H3.
What are the key properties of 1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione?
1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione has a molecular weight of 449.51 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione is sourced from PubChem (CID 146948181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).