2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide

C21H22BrN5O4S2 — CID 3683510

About 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide

2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide (PubChem CID 3683510) has the molecular formula C21H22BrN5O4S2 and a molecular weight of 552.48 g/mol. Its IUPAC name is 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
• PubChem CID: 3683510
• Molecular Formula: C21H22BrN5O4S2
• Molecular Weight: 552.48 g/mol
• Exact Mass: 551.03
• IUPAC Name: 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
• SMILES: CS(=O)(=O)N1CCN(c2ccc(NC(=O)CSc3nnc(-c4cccc(Br)c4)o3)cc2)CC1
• InChI: InChI=1S/C21H22BrN5O4S2/c1-33(29,30)27-11-9-26(10-12-27)18-7-5-17(6-8-18)23-19(28)14-32-21-25-24-20(31-21)15-3-2-4-16(22)13-15/h2-8,13H,9-12,14H2,1H3,(H,23,28)
• InChIKey: YDRWHOPNTLSVIZ-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 108.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.48
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?

The IUPAC name of 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide (CID 3683510) is 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide.

What is the SMILES notation for 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?

The canonical SMILES for 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide is CS(=O)(=O)N1CCN(c2ccc(NC(=O)CSc3nnc(-c4cccc(Br)c4)o3)cc2)CC1.

What is the InChIKey of 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?

The InChIKey is YDRWHOPNTLSVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O4S2/c1-33(29,30)27-11-9-26(10-12-27)18-7-5-17(6-8-18)23-19(28)14-32-21-25-24-20(31-21)15-3-2-4-16(22)13-15/h2-8,13H,9-12,14H2,1H3,(H,23,28).

What are the key properties of 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?

2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 552.48 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 3683510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).