N-ethyl-3-hydroxy-4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide

C22H33N7O4S3 — CID 143077239

About N-ethyl-3-hydroxy-4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide

N-ethyl-3-hydroxy-4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide (PubChem CID 143077239) has the molecular formula C22H33N7O4S3 and a molecular weight of 555.75 g/mol. Its IUPAC name is N-ethyl-3-hydroxy-4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-ethyl-3-hydroxy-4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide
• PubChem CID: 143077239
• Molecular Formula: C22H33N7O4S3
• Molecular Weight: 555.75 g/mol
• Exact Mass: 555.18
• IUPAC Name: N-ethyl-3-hydroxy-4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide
• SMILES: CCNS(=O)(=O)c1scc(Nc2nsnc2NCc2cc(CCCCN3CCN(C)CC3)co2)c1O
• InChI: InChI=1S/C22H33N7O4S3/c1-3-24-36(31,32)22-19(30)18(15-34-22)25-21-20(26-35-27-21)23-13-17-12-16(14-33-17)6-4-5-7-29-10-8-28(2)9-11-29/h12,14-15,24,30H,3-11,13H2,1-2H3,(H,23,26)(H,25,27)
• InChIKey: NCUHXNWIUFGJFL-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 135.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.75
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-hydroxy-4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide?

The IUPAC name of N-ethyl-3-hydroxy-4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide (CID 143077239) is N-ethyl-3-hydroxy-4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide.

What is the SMILES notation for N-ethyl-3-hydroxy-4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide?

The canonical SMILES for N-ethyl-3-hydroxy-4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide is CCNS(=O)(=O)c1scc(Nc2nsnc2NCc2cc(CCCCN3CCN(C)CC3)co2)c1O.

What is the InChIKey of N-ethyl-3-hydroxy-4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide?

The InChIKey is NCUHXNWIUFGJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O4S3/c1-3-24-36(31,32)22-19(30)18(15-34-22)25-21-20(26-35-27-21)23-13-17-12-16(14-33-17)6-4-5-7-29-10-8-28(2)9-11-29/h12,14-15,24,30H,3-11,13H2,1-2H3,(H,23,26)(H,25,27).

What are the key properties of N-ethyl-3-hydroxy-4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide?

N-ethyl-3-hydroxy-4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide has a molecular weight of 555.75 g/mol, XLogP of 3.12, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-3-hydroxy-4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide is sourced from PubChem (CID 143077239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).