[5-azaniumyl-1-[3-[4-[[3-[(1-methylcyclopropanecarbonyl)amino]phenyl]sulfamoyl]phenyl]-1,2,4-oxadiazol-5-yl]pentyl]azanium

C24H32N6O4S+2 — CID 21061349

About [5-azaniumyl-1-[3-[4-[[3-[(1-methylcyclopropanecarbonyl)amino]phenyl]sulfamoyl]phenyl]-1,2,4-oxadiazol-5-yl]pentyl]azanium

[5-azaniumyl-1-[3-[4-[[3-[(1-methylcyclopropanecarbonyl)amino]phenyl]sulfamoyl]phenyl]-1,2,4-oxadiazol-5-yl]pentyl]azanium (PubChem CID 21061349) has the molecular formula C24H32N6O4S+2 and a molecular weight of 500.63 g/mol. Its IUPAC name is [5-azaniumyl-1-[3-[4-[[3-[(1-methylcyclopropanecarbonyl)amino]phenyl]sulfamoyl]phenyl]-1,2,4-oxadiazol-5-yl]pentyl]azanium.

Molecular Properties

• Compound Name: [5-azaniumyl-1-[3-[4-[[3-[(1-methylcyclopropanecarbonyl)amino]phenyl]sulfamoyl]phenyl]-1,2,4-oxadiazol-5-yl]pentyl]azanium
• PubChem CID: 21061349
• Molecular Formula: C24H32N6O4S+2
• Molecular Weight: 500.63 g/mol
• Exact Mass: 500.22
• IUPAC Name: [5-azaniumyl-1-[3-[4-[[3-[(1-methylcyclopropanecarbonyl)amino]phenyl]sulfamoyl]phenyl]-1,2,4-oxadiazol-5-yl]pentyl]azanium
• SMILES: CC1(C(=O)Nc2cccc(NS(=O)(=O)c3ccc(-c4noc(C([NH3+])CCCC[NH3+])n4)cc3)c2)CC1
• InChI: InChI=1S/C24H30N6O4S/c1-24(12-13-24)23(31)27-17-5-4-6-18(15-17)30-35(32,33)19-10-8-16(9-11-19)21-28-22(34-29-21)20(26)7-2-3-14-25/h4-6,8-11,15,20,30H,2-3,7,12-14,25-26H2,1H3,(H,27,31)/p+2
• InChIKey: ACLBPQOJPBZGAC-UHFFFAOYSA-P
• XLogP: 1.97
• TPSA: 169.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.63
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-azaniumyl-1-[3-[4-[[3-[(1-methylcyclopropanecarbonyl)amino]phenyl]sulfamoyl]phenyl]-1,2,4-oxadiazol-5-yl]pentyl]azanium?

The IUPAC name of [5-azaniumyl-1-[3-[4-[[3-[(1-methylcyclopropanecarbonyl)amino]phenyl]sulfamoyl]phenyl]-1,2,4-oxadiazol-5-yl]pentyl]azanium (CID 21061349) is [5-azaniumyl-1-[3-[4-[[3-[(1-methylcyclopropanecarbonyl)amino]phenyl]sulfamoyl]phenyl]-1,2,4-oxadiazol-5-yl]pentyl]azanium.

What is the SMILES notation for [5-azaniumyl-1-[3-[4-[[3-[(1-methylcyclopropanecarbonyl)amino]phenyl]sulfamoyl]phenyl]-1,2,4-oxadiazol-5-yl]pentyl]azanium?

The canonical SMILES for [5-azaniumyl-1-[3-[4-[[3-[(1-methylcyclopropanecarbonyl)amino]phenyl]sulfamoyl]phenyl]-1,2,4-oxadiazol-5-yl]pentyl]azanium is CC1(C(=O)Nc2cccc(NS(=O)(=O)c3ccc(-c4noc(C([NH3+])CCCC[NH3+])n4)cc3)c2)CC1.

What is the InChIKey of [5-azaniumyl-1-[3-[4-[[3-[(1-methylcyclopropanecarbonyl)amino]phenyl]sulfamoyl]phenyl]-1,2,4-oxadiazol-5-yl]pentyl]azanium?

The InChIKey is ACLBPQOJPBZGAC-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H30N6O4S/c1-24(12-13-24)23(31)27-17-5-4-6-18(15-17)30-35(32,33)19-10-8-16(9-11-19)21-28-22(34-29-21)20(26)7-2-3-14-25/h4-6,8-11,15,20,30H,2-3,7,12-14,25-26H2,1H3,(H,27,31)/p+2.

What are the key properties of [5-azaniumyl-1-[3-[4-[[3-[(1-methylcyclopropanecarbonyl)amino]phenyl]sulfamoyl]phenyl]-1,2,4-oxadiazol-5-yl]pentyl]azanium?

[5-azaniumyl-1-[3-[4-[[3-[(1-methylcyclopropanecarbonyl)amino]phenyl]sulfamoyl]phenyl]-1,2,4-oxadiazol-5-yl]pentyl]azanium has a molecular weight of 500.63 g/mol, XLogP of 1.97, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-azaniumyl-1-[3-[4-[[3-[(1-methylcyclopropanecarbonyl)amino]phenyl]sulfamoyl]phenyl]-1,2,4-oxadiazol-5-yl]pentyl]azanium is sourced from PubChem (CID 21061349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).