[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2-cyanophenyl)benzoate

C22H15N3O3S — CID 7736892

About [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2-cyanophenyl)benzoate

[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2-cyanophenyl)benzoate (PubChem CID 7736892) has the molecular formula C22H15N3O3S and a molecular weight of 401.45 g/mol. Its IUPAC name is [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2-cyanophenyl)benzoate.

Molecular Properties

• Compound Name: [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2-cyanophenyl)benzoate
• PubChem CID: 7736892
• Molecular Formula: C22H15N3O3S
• Molecular Weight: 401.45 g/mol
• Exact Mass: 401.08
• IUPAC Name: [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2-cyanophenyl)benzoate
• SMILES: C[C@H](OC(=O)c1ccccc1-c1ccccc1C#N)c1nnc(-c2cccs2)o1
• InChI: InChI=1S/C22H15N3O3S/c1-14(20-24-25-21(28-20)19-11-6-12-29-19)27-22(26)18-10-5-4-9-17(18)16-8-3-2-7-15(16)13-23/h2-12,14H,1H3/t14-/m0/s1
• InChIKey: ALDMWTUGKSUZSO-AWEZNQCLSA-N
• XLogP: 5.25
• TPSA: 89.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.45
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2-cyanophenyl)benzoate?

The IUPAC name of [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2-cyanophenyl)benzoate (CID 7736892) is [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2-cyanophenyl)benzoate.

What is the SMILES notation for [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2-cyanophenyl)benzoate?

The canonical SMILES for [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2-cyanophenyl)benzoate is C[C@H](OC(=O)c1ccccc1-c1ccccc1C#N)c1nnc(-c2cccs2)o1.

What is the InChIKey of [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2-cyanophenyl)benzoate?

The InChIKey is ALDMWTUGKSUZSO-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H15N3O3S/c1-14(20-24-25-21(28-20)19-11-6-12-29-19)27-22(26)18-10-5-4-9-17(18)16-8-3-2-7-15(16)13-23/h2-12,14H,1H3/t14-/m0/s1.

What are the key properties of [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2-cyanophenyl)benzoate?

[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2-cyanophenyl)benzoate has a molecular weight of 401.45 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2-cyanophenyl)benzoate is sourced from PubChem (CID 7736892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).