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

C26H25N3O5S — CID 11978048

IUPAC1-[[4-ethyl-5-[5-[4-(2-methoxyphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3OC)cc2)n1
InChIInChI=1S/C26H25N3O5S/c1-3-16-12-20(15-29-13-18(14-29)26(30)31)35-23(16)24-27-25(34-28-24)17-8-10-19(11-9-17)33-22-7-5-4-6-21(22)32-2/h4-12,18H,3,13-15H2,1-2H3,(H,30,31)
InChIKeyNBCIAUDXUFDZEU-UHFFFAOYSA-N
MW491.57 g/mol
LogP5.34
Rot. Bonds9

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

1-[[4-ethyl-5-[5-[4-(2-methoxyphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 11978048) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is 1-[[4-ethyl-5-[5-[4-(2-methoxyphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-ethyl-5-[5-[4-(2-methoxyphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID11978048
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Name1-[[4-ethyl-5-[5-[4-(2-methoxyphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3OC)cc2)n1
InChIInChI=1S/C26H25N3O5S/c1-3-16-12-20(15-29-13-18(14-29)26(30)31)35-23(16)24-27-25(34-28-24)17-8-10-19(11-9-17)33-22-7-5-4-6-21(22)32-2/h4-12,18H,3,13-15H2,1-2H3,(H,30,31)
InChIKeyNBCIAUDXUFDZEU-UHFFFAOYSA-N
XLogP5.34
TPSA97.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-ethyl-5-[5-[4-(2-methoxyphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-ethyl-5-[5-[4-(2-methoxyphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (CID 11978048) is 1-[[4-ethyl-5-[5-[4-(2-methoxyphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-ethyl-5-[5-[4-(2-methoxyphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-ethyl-5-[5-[4-(2-methoxyphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is CCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3OC)cc2)n1.
What is the InChIKey of 1-[[4-ethyl-5-[5-[4-(2-methoxyphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is NBCIAUDXUFDZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-3-16-12-20(15-29-13-18(14-29)26(30)31)35-23(16)24-27-25(34-28-24)17-8-10-19(11-9-17)33-22-7-5-4-6-21(22)32-2/h4-12,18H,3,13-15H2,1-2H3,(H,30,31).
What are the key properties of 1-[[4-ethyl-5-[5-[4-(2-methoxyphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[4-ethyl-5-[5-[4-(2-methoxyphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 491.57 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-ethyl-5-[5-[4-(2-methoxyphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 11978048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).