N-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

C24H38N6O5S — CID 46175205

About N-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

N-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (PubChem CID 46175205) has the molecular formula C24H38N6O5S and a molecular weight of 522.67 g/mol. Its IUPAC name is N-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
• PubChem CID: 46175205
• Molecular Formula: C24H38N6O5S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.26
• IUPAC Name: N-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
• SMILES: COc1cc(C)c(S(=O)(=O)N(C)Cc2nc(C(=O)N3CCN(CCCCN(C)C)CC3)no2)c(C)c1
• InChI: InChI=1S/C24H38N6O5S/c1-18-15-20(34-6)16-19(2)22(18)36(32,33)28(5)17-21-25-23(26-35-21)24(31)30-13-11-29(12-14-30)10-8-7-9-27(3)4/h15-16H,7-14,17H2,1-6H3
• InChIKey: KFDFUVDRSRGIBB-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 112.32 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?

The IUPAC name of N-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (CID 46175205) is N-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.

What is the SMILES notation for N-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?

The canonical SMILES for N-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(C)Cc2nc(C(=O)N3CCN(CCCCN(C)C)CC3)no2)c(C)c1.

What is the InChIKey of N-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?

The InChIKey is KFDFUVDRSRGIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O5S/c1-18-15-20(34-6)16-19(2)22(18)36(32,33)28(5)17-21-25-23(26-35-21)24(31)30-13-11-29(12-14-30)10-8-7-9-27(3)4/h15-16H,7-14,17H2,1-6H3.

What are the key properties of N-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?

N-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide has a molecular weight of 522.67 g/mol, XLogP of 1.62, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 46175205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).