4-chloro-1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]butan-1-one

C13H14ClN3O3 — CID 90508926

IUPAC4-chloro-1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]butan-1-one
SMILESO=C(CCCCl)N1CC(c2nc(-c3ccco3)no2)C1
InChIInChI=1S/C13H14ClN3O3/c14-5-1-4-11(18)17-7-9(8-17)13-15-12(16-20-13)10-3-2-6-19-10/h2-3,6,9H,1,4-5,7-8H2
InChIKeyXACBGADLGAEBEF-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.27
Rot. Bonds5

About 4-chloro-1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]butan-1-one

4-chloro-1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]butan-1-one (PubChem CID 90508926) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 4-chloro-1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-chloro-1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]butan-1-one
PubChem CID90508926
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name4-chloro-1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]butan-1-one
SMILESO=C(CCCCl)N1CC(c2nc(-c3ccco3)no2)C1
InChIInChI=1S/C13H14ClN3O3/c14-5-1-4-11(18)17-7-9(8-17)13-15-12(16-20-13)10-3-2-6-19-10/h2-3,6,9H,1,4-5,7-8H2
InChIKeyXACBGADLGAEBEF-UHFFFAOYSA-N
XLogP2.27
TPSA72.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-phenylbutane-1,4-dione
CID 90508873
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
(3,5-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]azetidin-1-yl]-(4-methoxyphenyl)methanone
CID 90508937
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
(5-cyclopropyl-1,2-oxazol-3-yl)-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 90509069
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)azetidine-1-carboxamide
CID 90509184
[3,5-bis(trifluoromethyl)phenyl]-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 71784468

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]butan-1-one?
The IUPAC name of 4-chloro-1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]butan-1-one (CID 90508926) is 4-chloro-1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]butan-1-one.
What is the SMILES notation for 4-chloro-1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]butan-1-one?
The canonical SMILES for 4-chloro-1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]butan-1-one is O=C(CCCCl)N1CC(c2nc(-c3ccco3)no2)C1.
What is the InChIKey of 4-chloro-1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]butan-1-one?
The InChIKey is XACBGADLGAEBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c14-5-1-4-11(18)17-7-9(8-17)13-15-12(16-20-13)10-3-2-6-19-10/h2-3,6,9H,1,4-5,7-8H2.
What are the key properties of 4-chloro-1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]butan-1-one?
4-chloro-1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]butan-1-one has a molecular weight of 295.73 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]butan-1-one is sourced from PubChem (CID 90508926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).