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

C20H21N3O4S — CID 57400135

IUPAC1-[[4-[5-(4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCCOc1ccc(-c2nc(-c3csc(CN4CC(C(=O)O)C4)c3)no2)cc1
InChIInChI=1S/C20H21N3O4S/c1-2-7-26-16-5-3-13(4-6-16)19-21-18(22-27-19)14-8-17(28-12-14)11-23-9-15(10-23)20(24)25/h3-6,8,12,15H,2,7,9-11H2,1H3,(H,24,25)
InChIKeyKFIHHKRIJGMXKU-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.77
Rot. Bonds8

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

1-[[4-[5-(4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 57400135) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-[[4-[5-(4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-(4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID57400135
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name1-[[4-[5-(4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCCOc1ccc(-c2nc(-c3csc(CN4CC(C(=O)O)C4)c3)no2)cc1
InChIInChI=1S/C20H21N3O4S/c1-2-7-26-16-5-3-13(4-6-16)19-21-18(22-27-19)14-8-17(28-12-14)11-23-9-15(10-23)20(24)25/h3-6,8,12,15H,2,7,9-11H2,1H3,(H,24,25)
InChIKeyKFIHHKRIJGMXKU-UHFFFAOYSA-N
XLogP3.77
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.77
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-propoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-(4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (CID 57400135) is 1-[[4-[5-(4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-(4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-(4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is CCCOc1ccc(-c2nc(-c3csc(CN4CC(C(=O)O)C4)c3)no2)cc1.
What is the InChIKey of 1-[[4-[5-(4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is KFIHHKRIJGMXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-2-7-26-16-5-3-13(4-6-16)19-21-18(22-27-19)14-8-17(28-12-14)11-23-9-15(10-23)20(24)25/h3-6,8,12,15H,2,7,9-11H2,1H3,(H,24,25).
What are the key properties of 1-[[4-[5-(4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-(4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 399.47 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 57400135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).