4-[[4-[[(1R)-2,2-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-piperazin-1-ylsulfonylthiophen-3-ol

C28H44N8O4S3 — CID 71069334

About 4-[[4-[[(1R)-2,2-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-piperazin-1-ylsulfonylthiophen-3-ol

4-[[4-[[(1R)-2,2-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-piperazin-1-ylsulfonylthiophen-3-ol (PubChem CID 71069334) has the molecular formula C28H44N8O4S3 and a molecular weight of 652.91 g/mol. Its IUPAC name is 4-[[4-[[(1R)-2,2-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-piperazin-1-ylsulfonylthiophen-3-ol.

Molecular Properties

• Compound Name: 4-[[4-[[(1R)-2,2-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-piperazin-1-ylsulfonylthiophen-3-ol
• PubChem CID: 71069334
• Molecular Formula: C28H44N8O4S3
• Molecular Weight: 652.91 g/mol
• Exact Mass: 652.26
• IUPAC Name: 4-[[4-[[(1R)-2,2-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-piperazin-1-ylsulfonylthiophen-3-ol
• SMILES: CN1CCN(CCCCc2coc([C@H](Nc3nsnc3Nc3csc(S(=O)(=O)N4CCNCC4)c3O)C(C)(C)C)c2)CC1
• InChI: InChI=1S/C28H44N8O4S3/c1-28(2,3)24(22-17-20(18-40-22)7-5-6-10-35-15-13-34(4)14-16-35)31-26-25(32-42-33-26)30-21-19-41-27(23(21)37)43(38,39)36-11-8-29-9-12-36/h17-19,24,29,37H,5-16H2,1-4H3,(H,30,32)(H,31,33)/t24-/m0/s1
• InChIKey: YSZPORFRZDABAS-DEOSSOPVSA-N
• XLogP: 4.01
• TPSA: 139.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.91
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 4-[[4-[[(1R)-2,2-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-piperazin-1-ylsulfonylthiophen-3-ol?

The IUPAC name of 4-[[4-[[(1R)-2,2-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-piperazin-1-ylsulfonylthiophen-3-ol (CID 71069334) is 4-[[4-[[(1R)-2,2-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-piperazin-1-ylsulfonylthiophen-3-ol.

What is the SMILES notation for 4-[[4-[[(1R)-2,2-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-piperazin-1-ylsulfonylthiophen-3-ol?

The canonical SMILES for 4-[[4-[[(1R)-2,2-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-piperazin-1-ylsulfonylthiophen-3-ol is CN1CCN(CCCCc2coc([C@H](Nc3nsnc3Nc3csc(S(=O)(=O)N4CCNCC4)c3O)C(C)(C)C)c2)CC1.

What is the InChIKey of 4-[[4-[[(1R)-2,2-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-piperazin-1-ylsulfonylthiophen-3-ol?

The InChIKey is YSZPORFRZDABAS-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H44N8O4S3/c1-28(2,3)24(22-17-20(18-40-22)7-5-6-10-35-15-13-34(4)14-16-35)31-26-25(32-42-33-26)30-21-19-41-27(23(21)37)43(38,39)36-11-8-29-9-12-36/h17-19,24,29,37H,5-16H2,1-4H3,(H,30,32)(H,31,33)/t24-/m0/s1.

What are the key properties of 4-[[4-[[(1R)-2,2-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-piperazin-1-ylsulfonylthiophen-3-ol?

4-[[4-[[(1R)-2,2-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-piperazin-1-ylsulfonylthiophen-3-ol has a molecular weight of 652.91 g/mol, XLogP of 4.01, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[(1R)-2,2-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-piperazin-1-ylsulfonylthiophen-3-ol is sourced from PubChem (CID 71069334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).