1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-phenylbutane-1,4-dione

C19H17N3O4 — CID 90508873

IUPAC1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-phenylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CC(c2nc(-c3ccco3)no2)C1)c1ccccc1
InChIInChI=1S/C19H17N3O4/c23-15(13-5-2-1-3-6-13)8-9-17(24)22-11-14(12-22)19-20-18(21-26-19)16-7-4-10-25-16/h1-7,10,14H,8-9,11-12H2
InChIKeyWDEPYAACSQSZPZ-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.92
Rot. Bonds6

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

1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-phenylbutane-1,4-dione (PubChem CID 90508873) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-phenylbutane-1,4-dione
PubChem CID90508873
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-phenylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CC(c2nc(-c3ccco3)no2)C1)c1ccccc1
InChIInChI=1S/C19H17N3O4/c23-15(13-5-2-1-3-6-13)8-9-17(24)22-11-14(12-22)19-20-18(21-26-19)16-7-4-10-25-16/h1-7,10,14H,8-9,11-12H2
InChIKeyWDEPYAACSQSZPZ-UHFFFAOYSA-N
XLogP2.92
TPSA89.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]butan-1-one
CID 90508926
1-[2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 90509042
N-ethyl-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboxamide
CID 90509208
[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(4-methylphenyl)methanone
CID 90508931
[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(4-methoxyphenyl)methanone
CID 90508937
(3,5-dimethylphenyl)-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 90508932
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-prop-2-enylazetidine-1-carboxamide
CID 90509211
1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 90509054
[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-thiophen-3-ylmethanone
CID 71784488
[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 90508868
(2-ethylsulfanylphenyl)-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 90509027
(5-cyclopropyl-1,2-oxazol-3-yl)-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 90509069

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-phenylbutane-1,4-dione?
The IUPAC name of 1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-phenylbutane-1,4-dione (CID 90508873) is 1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-phenylbutane-1,4-dione.
What is the SMILES notation for 1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-phenylbutane-1,4-dione?
The canonical SMILES for 1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-phenylbutane-1,4-dione is O=C(CCC(=O)N1CC(c2nc(-c3ccco3)no2)C1)c1ccccc1.
What is the InChIKey of 1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-phenylbutane-1,4-dione?
The InChIKey is WDEPYAACSQSZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c23-15(13-5-2-1-3-6-13)8-9-17(24)22-11-14(12-22)19-20-18(21-26-19)16-7-4-10-25-16/h1-7,10,14H,8-9,11-12H2.
What are the key properties of 1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-phenylbutane-1,4-dione?
1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-phenylbutane-1,4-dione has a molecular weight of 351.36 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-phenylbutane-1,4-dione is sourced from PubChem (CID 90508873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).