N-benzyl-5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

C18H14BrN5OS2 — CID 47093988

About N-benzyl-5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

N-benzyl-5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 47093988) has the molecular formula C18H14BrN5OS2 and a molecular weight of 460.38 g/mol. Its IUPAC name is N-benzyl-5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

• Compound Name: N-benzyl-5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
• PubChem CID: 47093988
• Molecular Formula: C18H14BrN5OS2
• Molecular Weight: 460.38 g/mol
• Exact Mass: 458.98
• IUPAC Name: N-benzyl-5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
• SMILES: Brc1ccc(-c2nnc(CSc3nnc(NCc4ccccc4)s3)o2)cc1
• InChI: InChI=1S/C18H14BrN5OS2/c19-14-8-6-13(7-9-14)16-22-21-15(25-16)11-26-18-24-23-17(27-18)20-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,23)
• InChIKey: MLIPIKYFROSUNV-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 76.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.38
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?

The IUPAC name of N-benzyl-5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 47093988) is N-benzyl-5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

What is the SMILES notation for N-benzyl-5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?

The canonical SMILES for N-benzyl-5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is Brc1ccc(-c2nnc(CSc3nnc(NCc4ccccc4)s3)o2)cc1.

What is the InChIKey of N-benzyl-5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?

The InChIKey is MLIPIKYFROSUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5OS2/c19-14-8-6-13(7-9-14)16-22-21-15(25-16)11-26-18-24-23-17(27-18)20-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,23).

What are the key properties of N-benzyl-5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?

N-benzyl-5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 460.38 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 47093988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).