3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

C20H15F3N4O3S — CID 46366787

About 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 46366787) has the molecular formula C20H15F3N4O3S and a molecular weight of 448.43 g/mol. Its IUPAC name is 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 46366787
• Molecular Formula: C20H15F3N4O3S
• Molecular Weight: 448.43 g/mol
• Exact Mass: 448.08
• IUPAC Name: 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• SMILES: O=C(CCc1nc(CSc2nc3ccccc3o2)no1)Nc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C20H15F3N4O3S/c21-20(22,23)12-5-7-13(8-6-12)24-17(28)9-10-18-26-16(27-30-18)11-31-19-25-14-3-1-2-4-15(14)29-19/h1-8H,9-11H2,(H,24,28)
• InChIKey: WXTFEWBKCOLLQN-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 94.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.43
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide (CID 46366787) is 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide.

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

The canonical SMILES for 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide is O=C(CCc1nc(CSc2nc3ccccc3o2)no1)Nc1ccc(C(F)(F)F)cc1.

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

The InChIKey is WXTFEWBKCOLLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3S/c21-20(22,23)12-5-7-13(8-6-12)24-17(28)9-10-18-26-16(27-30-18)11-31-19-25-14-3-1-2-4-15(14)29-19/h1-8H,9-11H2,(H,24,28).

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

3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 448.43 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 46366787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).