1-[[4-[5-(4-cyanofuran-2-yl)-1,2,4-oxadiazol-3-yl]naphthalen-1-yl]methyl]azetidine-3-carboxylic acid

C22H16N4O4 — CID 166929687

IUPAC1-[[4-[5-(4-cyanofuran-2-yl)-1,2,4-oxadiazol-3-yl]naphthalen-1-yl]methyl]azetidine-3-carboxylic acid
SMILESN#Cc1coc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)c4ccccc34)no2)c1
InChIInChI=1S/C22H16N4O4/c23-8-13-7-19(29-12-13)21-24-20(25-30-21)18-6-5-14(16-3-1-2-4-17(16)18)9-26-10-15(11-26)22(27)28/h1-7,12,15H,9-11H2,(H,27,28)
InChIKeyALABHDYUSDLQAI-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.54
Rot. Bonds5

About 1-[[4-[5-(4-cyanofuran-2-yl)-1,2,4-oxadiazol-3-yl]naphthalen-1-yl]methyl]azetidine-3-carboxylic acid

1-[[4-[5-(4-cyanofuran-2-yl)-1,2,4-oxadiazol-3-yl]naphthalen-1-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 166929687) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is 1-[[4-[5-(4-cyanofuran-2-yl)-1,2,4-oxadiazol-3-yl]naphthalen-1-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-(4-cyanofuran-2-yl)-1,2,4-oxadiazol-3-yl]naphthalen-1-yl]methyl]azetidine-3-carboxylic acid
PubChem CID166929687
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC Name1-[[4-[5-(4-cyanofuran-2-yl)-1,2,4-oxadiazol-3-yl]naphthalen-1-yl]methyl]azetidine-3-carboxylic acid
SMILESN#Cc1coc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)c4ccccc34)no2)c1
InChIInChI=1S/C22H16N4O4/c23-8-13-7-19(29-12-13)21-24-20(25-30-21)18-6-5-14(16-3-1-2-4-17(16)18)9-26-10-15(11-26)22(27)28/h1-7,12,15H,9-11H2,(H,27,28)
InChIKeyALABHDYUSDLQAI-UHFFFAOYSA-N
XLogP3.54
TPSA116.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(4-cyanofuran-2-yl)-1,2,4-oxadiazol-3-yl]naphthalen-1-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-(4-cyanofuran-2-yl)-1,2,4-oxadiazol-3-yl]naphthalen-1-yl]methyl]azetidine-3-carboxylic acid (CID 166929687) is 1-[[4-[5-(4-cyanofuran-2-yl)-1,2,4-oxadiazol-3-yl]naphthalen-1-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-(4-cyanofuran-2-yl)-1,2,4-oxadiazol-3-yl]naphthalen-1-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-(4-cyanofuran-2-yl)-1,2,4-oxadiazol-3-yl]naphthalen-1-yl]methyl]azetidine-3-carboxylic acid is N#Cc1coc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)c4ccccc34)no2)c1.
What is the InChIKey of 1-[[4-[5-(4-cyanofuran-2-yl)-1,2,4-oxadiazol-3-yl]naphthalen-1-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is ALABHDYUSDLQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4/c23-8-13-7-19(29-12-13)21-24-20(25-30-21)18-6-5-14(16-3-1-2-4-17(16)18)9-26-10-15(11-26)22(27)28/h1-7,12,15H,9-11H2,(H,27,28).
What are the key properties of 1-[[4-[5-(4-cyanofuran-2-yl)-1,2,4-oxadiazol-3-yl]naphthalen-1-yl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-(4-cyanofuran-2-yl)-1,2,4-oxadiazol-3-yl]naphthalen-1-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 400.39 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(4-cyanofuran-2-yl)-1,2,4-oxadiazol-3-yl]naphthalen-1-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 166929687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).