1-[[5-[5-[4-(2,3-difluorophenoxy)-3-fluorophenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid

C25H20F3N3O4S — CID 11978159

IUPAC1-[[5-[5-[4-(2,3-difluorophenoxy)-3-fluorophenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3cccc(F)c3F)c(F)c2)n1
InChIInChI=1S/C25H20F3N3O4S/c1-2-13-8-16(12-31-10-15(11-31)25(32)33)36-22(13)23-29-24(35-30-23)14-6-7-19(18(27)9-14)34-20-5-3-4-17(26)21(20)28/h3-9,15H,2,10-12H2,1H3,(H,32,33)
InChIKeyUNDFOBGZACFKOW-UHFFFAOYSA-N
MW515.51 g/mol
LogP5.75
Rot. Bonds8

About 1-[[5-[5-[4-(2,3-difluorophenoxy)-3-fluorophenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid

1-[[5-[5-[4-(2,3-difluorophenoxy)-3-fluorophenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 11978159) has the molecular formula C25H20F3N3O4S and a molecular weight of 515.51 g/mol. Its IUPAC name is 1-[[5-[5-[4-(2,3-difluorophenoxy)-3-fluorophenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[5-[4-(2,3-difluorophenoxy)-3-fluorophenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID11978159
Molecular FormulaC25H20F3N3O4S
Molecular Weight515.51 g/mol
Exact Mass515.11
IUPAC Name1-[[5-[5-[4-(2,3-difluorophenoxy)-3-fluorophenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3cccc(F)c3F)c(F)c2)n1
InChIInChI=1S/C25H20F3N3O4S/c1-2-13-8-16(12-31-10-15(11-31)25(32)33)36-22(13)23-29-24(35-30-23)14-6-7-19(18(27)9-14)34-20-5-3-4-17(26)21(20)28/h3-9,15H,2,10-12H2,1H3,(H,32,33)
InChIKeyUNDFOBGZACFKOW-UHFFFAOYSA-N
XLogP5.75
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.51
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[5-[5-[4-(2,3-difluorophenoxy)-3-fluorophenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

methyl 1-[[5-[5-(3-fluoro-4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-methylthiophen-2-yl]methyl]azetidine-3-carboxylate
CID 68525875
[4-ethyl-5-[5-[3-fluoro-4-(3-fluorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methanol
CID 68525865
1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,2-oxazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 70687715
1-[[4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 57396699
1-[[4-[5-[4-(3-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 57400137
[5-[5-[4-(2-chlorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methanol
CID 68522825
methyl 1-[[3-ethyl-5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylate
CID 68526846
1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 11977819
1-[[5-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 68522964
1-[[4-ethyl-5-[5-(3-methyl-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 70693975
1-[[4-[5-[4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 46846904
1-[[4-[5-(4-butan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 10430548

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-[4-(2,3-difluorophenoxy)-3-fluorophenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[5-[5-[4-(2,3-difluorophenoxy)-3-fluorophenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid (CID 11978159) is 1-[[5-[5-[4-(2,3-difluorophenoxy)-3-fluorophenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-[5-[4-(2,3-difluorophenoxy)-3-fluorophenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-[5-[4-(2,3-difluorophenoxy)-3-fluorophenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid is CCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3cccc(F)c3F)c(F)c2)n1.
What is the InChIKey of 1-[[5-[5-[4-(2,3-difluorophenoxy)-3-fluorophenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is UNDFOBGZACFKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O4S/c1-2-13-8-16(12-31-10-15(11-31)25(32)33)36-22(13)23-29-24(35-30-23)14-6-7-19(18(27)9-14)34-20-5-3-4-17(26)21(20)28/h3-9,15H,2,10-12H2,1H3,(H,32,33).
What are the key properties of 1-[[5-[5-[4-(2,3-difluorophenoxy)-3-fluorophenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[5-[5-[4-(2,3-difluorophenoxy)-3-fluorophenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 515.51 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[5-[4-(2,3-difluorophenoxy)-3-fluorophenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 11978159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).