2-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propylsulfanyl]-5-(4-bromophenyl)-1,3,4-oxadiazole

C22H22BrN5OS2 — CID 73426127

About 2-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propylsulfanyl]-5-(4-bromophenyl)-1,3,4-oxadiazole

2-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propylsulfanyl]-5-(4-bromophenyl)-1,3,4-oxadiazole (PubChem CID 73426127) has the molecular formula C22H22BrN5OS2 and a molecular weight of 516.49 g/mol. Its IUPAC name is 2-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propylsulfanyl]-5-(4-bromophenyl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propylsulfanyl]-5-(4-bromophenyl)-1,3,4-oxadiazole
• PubChem CID: 73426127
• Molecular Formula: C22H22BrN5OS2
• Molecular Weight: 516.49 g/mol
• Exact Mass: 515.04
• IUPAC Name: 2-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propylsulfanyl]-5-(4-bromophenyl)-1,3,4-oxadiazole
• SMILES: Brc1ccc(-c2nnc(SCCCN3CCN(c4nc5ccccc5s4)CC3)o2)cc1
• InChI: InChI=1S/C22H22BrN5OS2/c23-17-8-6-16(7-9-17)20-25-26-22(29-20)30-15-3-10-27-11-13-28(14-12-27)21-24-18-4-1-2-5-19(18)31-21/h1-2,4-9H,3,10-15H2
• InChIKey: IDFRYPHILJWNFY-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 58.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.49
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propylsulfanyl]-5-(4-bromophenyl)-1,3,4-oxadiazole?

The IUPAC name of 2-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propylsulfanyl]-5-(4-bromophenyl)-1,3,4-oxadiazole (CID 73426127) is 2-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propylsulfanyl]-5-(4-bromophenyl)-1,3,4-oxadiazole.

What is the SMILES notation for 2-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propylsulfanyl]-5-(4-bromophenyl)-1,3,4-oxadiazole?

The canonical SMILES for 2-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propylsulfanyl]-5-(4-bromophenyl)-1,3,4-oxadiazole is Brc1ccc(-c2nnc(SCCCN3CCN(c4nc5ccccc5s4)CC3)o2)cc1.

What is the InChIKey of 2-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propylsulfanyl]-5-(4-bromophenyl)-1,3,4-oxadiazole?

The InChIKey is IDFRYPHILJWNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5OS2/c23-17-8-6-16(7-9-17)20-25-26-22(29-20)30-15-3-10-27-11-13-28(14-12-27)21-24-18-4-1-2-5-19(18)31-21/h1-2,4-9H,3,10-15H2.

What are the key properties of 2-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propylsulfanyl]-5-(4-bromophenyl)-1,3,4-oxadiazole?

2-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propylsulfanyl]-5-(4-bromophenyl)-1,3,4-oxadiazole has a molecular weight of 516.49 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propylsulfanyl]-5-(4-bromophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 73426127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).