1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propylthiophen-2-yl]methyl]azetidine-3-carboxylic acid

C26H25N3O4S — CID 57395297

About 1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propylthiophen-2-yl]methyl]azetidine-3-carboxylic acid

1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propylthiophen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 57395297) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is 1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propylthiophen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propylthiophen-2-yl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 57395297
• Molecular Formula: C26H25N3O4S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.16
• IUPAC Name: 1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propylthiophen-2-yl]methyl]azetidine-3-carboxylic acid
• SMILES: CCCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3)cc2)n1
• InChI: InChI=1S/C26H25N3O4S/c1-2-6-18-13-22(16-29-14-19(15-29)26(30)31)34-23(18)24-27-25(33-28-24)17-9-11-21(12-10-17)32-20-7-4-3-5-8-20/h3-5,7-13,19H,2,6,14-16H2,1H3,(H,30,31)
• InChIKey: VVALZTKBFHGDMP-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propylthiophen-2-yl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propylthiophen-2-yl]methyl]azetidine-3-carboxylic acid (CID 57395297) is 1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propylthiophen-2-yl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propylthiophen-2-yl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propylthiophen-2-yl]methyl]azetidine-3-carboxylic acid is CCCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3)cc2)n1.

What is the InChIKey of 1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propylthiophen-2-yl]methyl]azetidine-3-carboxylic acid?

The InChIKey is VVALZTKBFHGDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-2-6-18-13-22(16-29-14-19(15-29)26(30)31)34-23(18)24-27-25(33-28-24)17-9-11-21(12-10-17)32-20-7-4-3-5-8-20/h3-5,7-13,19H,2,6,14-16H2,1H3,(H,30,31).

What are the key properties of 1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propylthiophen-2-yl]methyl]azetidine-3-carboxylic acid?

1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propylthiophen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 475.57 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propylthiophen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 57395297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).