acetylene;2-(4-methylpiperazin-1-yl)sulfonyl-4-[[4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;propane

C24H36N6O4S3 — CID 143076585

About acetylene;2-(4-methylpiperazin-1-yl)sulfonyl-4-[[4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;propane

acetylene;2-(4-methylpiperazin-1-yl)sulfonyl-4-[[4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;propane (PubChem CID 143076585) has the molecular formula C24H36N6O4S3 and a molecular weight of 568.79 g/mol. Its IUPAC name is acetylene;2-(4-methylpiperazin-1-yl)sulfonyl-4-[[4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;propane.

Molecular Properties

• Compound Name: acetylene;2-(4-methylpiperazin-1-yl)sulfonyl-4-[[4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;propane
• PubChem CID: 143076585
• Molecular Formula: C24H36N6O4S3
• Molecular Weight: 568.79 g/mol
• Exact Mass: 568.20
• IUPAC Name: acetylene;2-(4-methylpiperazin-1-yl)sulfonyl-4-[[4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;propane
• SMILES: C#C.CC(C)c1coc(CNc2nsnc2Nc2csc(S(=O)(=O)N3CCN(C)CC3)c2O)c1.CCC
• InChI: InChI=1S/C19H26N6O4S3.C3H8.C2H2/c1-12(2)13-8-14(29-10-13)9-20-17-18(23-31-22-17)21-15-11-30-19(16(15)26)32(27,28)25-6-4-24(3)5-7-25;1-3-2;1-2/h8,10-12,26H,4-7,9H2,1-3H3,(H,20,22)(H,21,23);3H2,1-2H3;1-2H
• InChIKey: WLSYNCNQCJXFEM-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 123.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.79
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;2-(4-methylpiperazin-1-yl)sulfonyl-4-[[4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;propane?

The IUPAC name of acetylene;2-(4-methylpiperazin-1-yl)sulfonyl-4-[[4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;propane (CID 143076585) is acetylene;2-(4-methylpiperazin-1-yl)sulfonyl-4-[[4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;propane.

What is the SMILES notation for acetylene;2-(4-methylpiperazin-1-yl)sulfonyl-4-[[4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;propane?

The canonical SMILES for acetylene;2-(4-methylpiperazin-1-yl)sulfonyl-4-[[4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;propane is C#C.CC(C)c1coc(CNc2nsnc2Nc2csc(S(=O)(=O)N3CCN(C)CC3)c2O)c1.CCC.

What is the InChIKey of acetylene;2-(4-methylpiperazin-1-yl)sulfonyl-4-[[4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;propane?

The InChIKey is WLSYNCNQCJXFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O4S3.C3H8.C2H2/c1-12(2)13-8-14(29-10-13)9-20-17-18(23-31-22-17)21-15-11-30-19(16(15)26)32(27,28)25-6-4-24(3)5-7-25;1-3-2;1-2/h8,10-12,26H,4-7,9H2,1-3H3,(H,20,22)(H,21,23);3H2,1-2H3;1-2H.

What are the key properties of acetylene;2-(4-methylpiperazin-1-yl)sulfonyl-4-[[4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;propane?

acetylene;2-(4-methylpiperazin-1-yl)sulfonyl-4-[[4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;propane has a molecular weight of 568.79 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;2-(4-methylpiperazin-1-yl)sulfonyl-4-[[4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;propane is sourced from PubChem (CID 143076585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).