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

C24H21N3O4S — CID 57394951

IUPAC1-[[4-[5-[4-(2-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCc1ccccc1Oc1ccc(-c2nc(-c3csc(CN4CC(C(=O)O)C4)c3)no2)cc1
InChIInChI=1S/C24H21N3O4S/c1-15-4-2-3-5-21(15)30-19-8-6-16(7-9-19)23-25-22(26-31-23)17-10-20(32-14-17)13-27-11-18(12-27)24(28)29/h2-10,14,18H,11-13H2,1H3,(H,28,29)
InChIKeyWZSIVTSIPOTKIW-UHFFFAOYSA-N
MW447.52 g/mol
LogP5.08
Rot. Bonds7

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

1-[[4-[5-[4-(2-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 57394951) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is 1-[[4-[5-[4-(2-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[4-(2-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID57394951
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name1-[[4-[5-[4-(2-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCc1ccccc1Oc1ccc(-c2nc(-c3csc(CN4CC(C(=O)O)C4)c3)no2)cc1
InChIInChI=1S/C24H21N3O4S/c1-15-4-2-3-5-21(15)30-19-8-6-16(7-9-19)23-25-22(26-31-23)17-10-20(32-14-17)13-27-11-18(12-27)24(28)29/h2-10,14,18H,11-13H2,1H3,(H,28,29)
InChIKeyWZSIVTSIPOTKIW-UHFFFAOYSA-N
XLogP5.08
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.52
LogP ≤ 55.08
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-(2-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-[4-(2-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (CID 57394951) is 1-[[4-[5-[4-(2-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-[4-(2-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[4-(2-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is Cc1ccccc1Oc1ccc(-c2nc(-c3csc(CN4CC(C(=O)O)C4)c3)no2)cc1.
What is the InChIKey of 1-[[4-[5-[4-(2-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is WZSIVTSIPOTKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-15-4-2-3-5-21(15)30-19-8-6-16(7-9-19)23-25-22(26-31-23)17-10-20(32-14-17)13-27-11-18(12-27)24(28)29/h2-10,14,18H,11-13H2,1H3,(H,28,29).
What are the key properties of 1-[[4-[5-[4-(2-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-[4-(2-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 447.52 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[4-(2-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 57394951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).