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

C24H20F3N3O3S2 — CID 69228223

IUPAC2-ethyl-1-[[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCC1C(C(=O)O)CN1Cc1ccc(-c2noc(-c3cc(-c4ccccc4)c(C(F)(F)F)s3)n2)s1
InChIInChI=1S/C24H20F3N3O3S2/c1-2-17-16(23(31)32)12-30(17)11-14-8-9-18(34-14)21-28-22(33-29-21)19-10-15(13-6-4-3-5-7-13)20(35-19)24(25,26)27/h3-10,16-17H,2,11-12H2,1H3,(H,31,32)
InChIKeyZVZRBXVVVNRGRU-UHFFFAOYSA-N
MW519.57 g/mol
LogP6.51
Rot. Bonds7

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

2-ethyl-1-[[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 69228223) has the molecular formula C24H20F3N3O3S2 and a molecular weight of 519.57 g/mol. Its IUPAC name is 2-ethyl-1-[[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-[[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID69228223
Molecular FormulaC24H20F3N3O3S2
Molecular Weight519.57 g/mol
Exact Mass519.09
IUPAC Name2-ethyl-1-[[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCC1C(C(=O)O)CN1Cc1ccc(-c2noc(-c3cc(-c4ccccc4)c(C(F)(F)F)s3)n2)s1
InChIInChI=1S/C24H20F3N3O3S2/c1-2-17-16(23(31)32)12-30(17)11-14-8-9-18(34-14)21-28-22(33-29-21)19-10-15(13-6-4-3-5-7-13)20(35-19)24(25,26)27/h3-10,16-17H,2,11-12H2,1H3,(H,31,32)
InChIKeyZVZRBXVVVNRGRU-UHFFFAOYSA-N
XLogP6.51
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.57
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 2-ethyl-1-[[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (CID 69228223) is 2-ethyl-1-[[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-[[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 2-ethyl-1-[[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is CCC1C(C(=O)O)CN1Cc1ccc(-c2noc(-c3cc(-c4ccccc4)c(C(F)(F)F)s3)n2)s1.
What is the InChIKey of 2-ethyl-1-[[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is ZVZRBXVVVNRGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3S2/c1-2-17-16(23(31)32)12-30(17)11-14-8-9-18(34-14)21-28-22(33-29-21)19-10-15(13-6-4-3-5-7-13)20(35-19)24(25,26)27/h3-10,16-17H,2,11-12H2,1H3,(H,31,32).
What are the key properties of 2-ethyl-1-[[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
2-ethyl-1-[[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 519.57 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 69228223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).