3-benzyl-5-[1-(pyridin-3-ylmethyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid

C20H20N4O5 — CID 71783714

IUPAC3-benzyl-5-[1-(pyridin-3-ylmethyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc(Cc2noc(C3CN(Cc4cccnc4)C3)n2)cc1
InChIInChI=1S/C18H18N4O.C2H2O4/c1-2-5-14(6-3-1)9-17-20-18(23-21-17)16-12-22(13-16)11-15-7-4-8-19-10-15;3-1(4)2(5)6/h1-8,10,16H,9,11-13H2;(H,3,4)(H,5,6)
InChIKeyDRQBRHLPWSDBGF-UHFFFAOYSA-N
MW396.40 g/mol
LogP1.81
Rot. Bonds5

About 3-benzyl-5-[1-(pyridin-3-ylmethyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid

3-benzyl-5-[1-(pyridin-3-ylmethyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid (PubChem CID 71783714) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is 3-benzyl-5-[1-(pyridin-3-ylmethyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid.

Molecular Properties

Compound Name3-benzyl-5-[1-(pyridin-3-ylmethyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid
PubChem CID71783714
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name3-benzyl-5-[1-(pyridin-3-ylmethyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc(Cc2noc(C3CN(Cc4cccnc4)C3)n2)cc1
InChIInChI=1S/C18H18N4O.C2H2O4/c1-2-5-14(6-3-1)9-17-20-18(23-21-17)16-12-22(13-16)11-15-7-4-8-19-10-15;3-1(4)2(5)6/h1-8,10,16H,9,11-13H2;(H,3,4)(H,5,6)
InChIKeyDRQBRHLPWSDBGF-UHFFFAOYSA-N
XLogP1.81
TPSA129.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-benzyl-5-[1-(pyridin-3-ylmethyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 62550871
2-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone;oxalic acid
CID 71783664
2-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 71783691
[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(4-phenoxyphenyl)methanone
CID 121093064
[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(4-fluorophenyl)methanone
CID 121092950
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(4-chlorophenyl)azetidine-1-carboxamide
CID 121093199
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(3-phenylpropyl)azetidine-1-carboxamide
CID 121093224
5-[1-(furan-3-ylmethyl)azetidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole;oxalic acid
CID 71783925
5-[(3S)-1-benzylpyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 95849653
1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 121093062
4-(3-benzyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one
CID 55201043
(3S,4R)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 79410414

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[1-(pyridin-3-ylmethyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid?
The IUPAC name of 3-benzyl-5-[1-(pyridin-3-ylmethyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid (CID 71783714) is 3-benzyl-5-[1-(pyridin-3-ylmethyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid.
What is the SMILES notation for 3-benzyl-5-[1-(pyridin-3-ylmethyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid?
The canonical SMILES for 3-benzyl-5-[1-(pyridin-3-ylmethyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid is O=C(O)C(=O)O.c1ccc(Cc2noc(C3CN(Cc4cccnc4)C3)n2)cc1.
What is the InChIKey of 3-benzyl-5-[1-(pyridin-3-ylmethyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid?
The InChIKey is DRQBRHLPWSDBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O.C2H2O4/c1-2-5-14(6-3-1)9-17-20-18(23-21-17)16-12-22(13-16)11-15-7-4-8-19-10-15;3-1(4)2(5)6/h1-8,10,16H,9,11-13H2;(H,3,4)(H,5,6).
What are the key properties of 3-benzyl-5-[1-(pyridin-3-ylmethyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid?
3-benzyl-5-[1-(pyridin-3-ylmethyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid has a molecular weight of 396.40 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[1-(pyridin-3-ylmethyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid is sourced from PubChem (CID 71783714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).