N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanamide

C21H17F3N4O3S — CID 16588084

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanamide (PubChem CID 16588084) has the molecular formula C21H17F3N4O3S and a molecular weight of 462.45 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanamide
• PubChem CID: 16588084
• Molecular Formula: C21H17F3N4O3S
• Molecular Weight: 462.45 g/mol
• Exact Mass: 462.10
• IUPAC Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanamide
• SMILES: CCOc1ccc2nc(NC(=O)CCc3nnc(-c4cccc(C(F)(F)F)c4)o3)sc2c1
• InChI: InChI=1S/C21H17F3N4O3S/c1-2-30-14-6-7-15-16(11-14)32-20(25-15)26-17(29)8-9-18-27-28-19(31-18)12-4-3-5-13(10-12)21(22,23)24/h3-7,10-11H,2,8-9H2,1H3,(H,25,26,29)
• InChIKey: FEEKIIDPZQXPNJ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 90.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.45
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanamide?

The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanamide (CID 16588084) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanamide.

What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanamide?

The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanamide is CCOc1ccc2nc(NC(=O)CCc3nnc(-c4cccc(C(F)(F)F)c4)o3)sc2c1.

What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanamide?

The InChIKey is FEEKIIDPZQXPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3S/c1-2-30-14-6-7-15-16(11-14)32-20(25-15)26-17(29)8-9-18-27-28-19(31-18)12-4-3-5-13(10-12)21(22,23)24/h3-7,10-11H,2,8-9H2,1H3,(H,25,26,29).

What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanamide?

N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanamide has a molecular weight of 462.45 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanamide is sourced from PubChem (CID 16588084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).