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

C20H17BrN4O3S — CID 50810405

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

3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-bromo-3-methylphenyl)propanamide (PubChem CID 50810405) has the molecular formula C20H17BrN4O3S and a molecular weight of 473.35 g/mol. Its IUPAC name is 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-bromo-3-methylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-bromo-3-methylphenyl)propanamide
• PubChem CID: 50810405
• Molecular Formula: C20H17BrN4O3S
• Molecular Weight: 473.35 g/mol
• Exact Mass: 472.02
• IUPAC Name: 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-bromo-3-methylphenyl)propanamide
• SMILES: Cc1cc(NC(=O)CCc2nc(CSc3nc4ccccc4o3)no2)ccc1Br
• InChI: InChI=1S/C20H17BrN4O3S/c1-12-10-13(6-7-14(12)21)22-18(26)8-9-19-24-17(25-28-19)11-29-20-23-15-4-2-3-5-16(15)27-20/h2-7,10H,8-9,11H2,1H3,(H,22,26)
• InChIKey: XFKFKRJTTUIDSF-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 94.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.35
LogP ≤ 5	5.15
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-bromo-3-methylphenyl)propanamide?

The IUPAC name of 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-bromo-3-methylphenyl)propanamide (CID 50810405) is 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-bromo-3-methylphenyl)propanamide.

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

The canonical SMILES for 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-bromo-3-methylphenyl)propanamide is Cc1cc(NC(=O)CCc2nc(CSc3nc4ccccc4o3)no2)ccc1Br.

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

The InChIKey is XFKFKRJTTUIDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O3S/c1-12-10-13(6-7-14(12)21)22-18(26)8-9-19-24-17(25-28-19)11-29-20-23-15-4-2-3-5-16(15)27-20/h2-7,10H,8-9,11H2,1H3,(H,22,26).

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

3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-bromo-3-methylphenyl)propanamide has a molecular weight of 473.35 g/mol, XLogP of 5.15, 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-bromo-3-methylphenyl)propanamide is sourced from PubChem (CID 50810405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).