[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4,5-triethoxyphenyl)methanone

C21H27N3O5 — CID 121092566

IUPAC[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4,5-triethoxyphenyl)methanone
SMILESCCOc1cc(C(=O)N2CC(c3nc(C4CC4)no3)C2)cc(OCC)c1OCC
InChIInChI=1S/C21H27N3O5/c1-4-26-16-9-14(10-17(27-5-2)18(16)28-6-3)21(25)24-11-15(12-24)20-22-19(23-29-20)13-7-8-13/h9-10,13,15H,4-8,11-12H2,1-3H3
InChIKeyQWGAVBTVJHROBC-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.38
Rot. Bonds9

About [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4,5-triethoxyphenyl)methanone

[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4,5-triethoxyphenyl)methanone (PubChem CID 121092566) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4,5-triethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4,5-triethoxyphenyl)methanone
PubChem CID121092566
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4,5-triethoxyphenyl)methanone
SMILESCCOc1cc(C(=O)N2CC(c3nc(C4CC4)no3)C2)cc(OCC)c1OCC
InChIInChI=1S/C21H27N3O5/c1-4-26-16-9-14(10-17(27-5-2)18(16)28-6-3)21(25)24-11-15(12-24)20-22-19(23-29-20)13-7-8-13/h9-10,13,15H,4-8,11-12H2,1-3H3
InChIKeyQWGAVBTVJHROBC-UHFFFAOYSA-N
XLogP3.38
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4,5-triethoxyphenyl)methanone with MolForge

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Related Compounds

(3-bromophenyl)-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 121092573
[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4-difluorophenyl)methanone
CID 121092577
[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(4-phenylphenyl)methanone
CID 56764452
[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 71783568
(5-chloro-2-methoxyphenyl)-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 71783565
[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(3,4-diethoxyphenyl)methanone
CID 86265842
[3-(hydroxymethyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 110294879
[(3R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone
CID 124884052
[3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 57072970
1,3-benzodioxol-5-yl-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 71837275
cyclobutyl-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]methanone
CID 56510742
[3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 110224452

Frequently Asked Questions

What is the IUPAC name of [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4,5-triethoxyphenyl)methanone?
The IUPAC name of [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4,5-triethoxyphenyl)methanone (CID 121092566) is [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4,5-triethoxyphenyl)methanone.
What is the SMILES notation for [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4,5-triethoxyphenyl)methanone?
The canonical SMILES for [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4,5-triethoxyphenyl)methanone is CCOc1cc(C(=O)N2CC(c3nc(C4CC4)no3)C2)cc(OCC)c1OCC.
What is the InChIKey of [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4,5-triethoxyphenyl)methanone?
The InChIKey is QWGAVBTVJHROBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-4-26-16-9-14(10-17(27-5-2)18(16)28-6-3)21(25)24-11-15(12-24)20-22-19(23-29-20)13-7-8-13/h9-10,13,15H,4-8,11-12H2,1-3H3.
What are the key properties of [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4,5-triethoxyphenyl)methanone?
[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4,5-triethoxyphenyl)methanone has a molecular weight of 401.46 g/mol, XLogP of 3.38, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4,5-triethoxyphenyl)methanone is sourced from PubChem (CID 121092566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).