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

C26H25N3O4S — CID 57391849

IUPAC1-[[4-ethyl-5-[5-[4-(2-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3C)cc2)n1
InChIInChI=1S/C26H25N3O4S/c1-3-17-12-21(15-29-13-19(14-29)26(30)31)34-23(17)24-27-25(33-28-24)18-8-10-20(11-9-18)32-22-7-5-4-6-16(22)2/h4-12,19H,3,13-15H2,1-2H3,(H,30,31)
InChIKeyRLLFCAZAARCAAQ-UHFFFAOYSA-N
MW475.57 g/mol
LogP5.64
Rot. Bonds8

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

1-[[4-ethyl-5-[5-[4-(2-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 57391849) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is 1-[[4-ethyl-5-[5-[4-(2-methylphenoxy)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-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID57391849
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Name1-[[4-ethyl-5-[5-[4-(2-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3C)cc2)n1
InChIInChI=1S/C26H25N3O4S/c1-3-17-12-21(15-29-13-19(14-29)26(30)31)34-23(17)24-27-25(33-28-24)18-8-10-20(11-9-18)32-22-7-5-4-6-16(22)2/h4-12,19H,3,13-15H2,1-2H3,(H,30,31)
InChIKeyRLLFCAZAARCAAQ-UHFFFAOYSA-N
XLogP5.64
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-ethyl-5-[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-ethyl-5-[5-[4-(2-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (CID 57391849) is 1-[[4-ethyl-5-[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-ethyl-5-[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-ethyl-5-[5-[4-(2-methylphenoxy)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(Oc3ccccc3C)cc2)n1.
What is the InChIKey of 1-[[4-ethyl-5-[5-[4-(2-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is RLLFCAZAARCAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-3-17-12-21(15-29-13-19(14-29)26(30)31)34-23(17)24-27-25(33-28-24)18-8-10-20(11-9-18)32-22-7-5-4-6-16(22)2/h4-12,19H,3,13-15H2,1-2H3,(H,30,31).
What are the key properties of 1-[[4-ethyl-5-[5-[4-(2-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[4-ethyl-5-[5-[4-(2-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 475.57 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-ethyl-5-[5-[4-(2-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 57391849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).