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

C23H19N3O4S — CID 57400136

IUPAC1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-3-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2csc(-c3noc(-c4ccc(Oc5ccccc5)cc4)n3)c2)C1
InChIInChI=1S/C23H19N3O4S/c27-23(28)17-12-26(13-17)11-15-10-20(31-14-15)21-24-22(30-25-21)16-6-8-19(9-7-16)29-18-4-2-1-3-5-18/h1-10,14,17H,11-13H2,(H,27,28)
InChIKeyJIKNJWSBMCSIFA-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.77
Rot. Bonds7

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

1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-3-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 57400136) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is 1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-3-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-3-yl]methyl]azetidine-3-carboxylic acid
PubChem CID57400136
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC Name1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-3-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2csc(-c3noc(-c4ccc(Oc5ccccc5)cc4)n3)c2)C1
InChIInChI=1S/C23H19N3O4S/c27-23(28)17-12-26(13-17)11-15-10-20(31-14-15)21-24-22(30-25-21)16-6-8-19(9-7-16)29-18-4-2-1-3-5-18/h1-10,14,17H,11-13H2,(H,27,28)
InChIKeyJIKNJWSBMCSIFA-UHFFFAOYSA-N
XLogP4.77
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-3-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-3-yl]methyl]azetidine-3-carboxylic acid (CID 57400136) is 1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-3-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-3-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-3-yl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2csc(-c3noc(-c4ccc(Oc5ccccc5)cc4)n3)c2)C1.
What is the InChIKey of 1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-3-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is JIKNJWSBMCSIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c27-23(28)17-12-26(13-17)11-15-10-20(31-14-15)21-24-22(30-25-21)16-6-8-19(9-7-16)29-18-4-2-1-3-5-18/h1-10,14,17H,11-13H2,(H,27,28).
What are the key properties of 1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-3-yl]methyl]azetidine-3-carboxylic acid?
1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-3-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 433.49 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-3-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 57400136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).