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]-N-ethyl-3-methylthiophene-2-sulfonamide

C27H43N7O3S3 — CID 71069486

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]-N-ethyl-3-methylthiophene-2-sulfonamide

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]-N-ethyl-3-methylthiophene-2-sulfonamide (PubChem CID 71069486) has the molecular formula C27H43N7O3S3 and a molecular weight of 609.89 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]-N-ethyl-3-methylthiophene-2-sulfonamide.

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]-N-ethyl-3-methylthiophene-2-sulfonamide
• PubChem CID: 71069486
• Molecular Formula: C27H43N7O3S3
• Molecular Weight: 609.89 g/mol
• Exact Mass: 609.26
• 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]-N-ethyl-3-methylthiophene-2-sulfonamide
• SMILES: CCNS(=O)(=O)c1scc(Nc2nsnc2N[C@@H](c2cc(CCCCN3CCN(C)CC3)co2)C(C)(C)C)c1C
• InChI: InChI=1S/C27H43N7O3S3/c1-7-28-40(35,36)26-19(2)21(18-38-26)29-24-25(32-39-31-24)30-23(27(3,4)5)22-16-20(17-37-22)10-8-9-11-34-14-12-33(6)13-15-34/h16-18,23,28H,7-15H2,1-6H3,(H,29,31)(H,30,32)/t23-/m0/s1
• InChIKey: LZAOGLRZZLIWSK-QHCPKHFHSA-N
• XLogP: 5.31
• TPSA: 115.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.89
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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]-N-ethyl-3-methylthiophene-2-sulfonamide?

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]-N-ethyl-3-methylthiophene-2-sulfonamide (CID 71069486) 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]-N-ethyl-3-methylthiophene-2-sulfonamide.

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]-N-ethyl-3-methylthiophene-2-sulfonamide?

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]-N-ethyl-3-methylthiophene-2-sulfonamide is CCNS(=O)(=O)c1scc(Nc2nsnc2N[C@@H](c2cc(CCCCN3CCN(C)CC3)co2)C(C)(C)C)c1C.

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]-N-ethyl-3-methylthiophene-2-sulfonamide?

The InChIKey is LZAOGLRZZLIWSK-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H43N7O3S3/c1-7-28-40(35,36)26-19(2)21(18-38-26)29-24-25(32-39-31-24)30-23(27(3,4)5)22-16-20(17-37-22)10-8-9-11-34-14-12-33(6)13-15-34/h16-18,23,28H,7-15H2,1-6H3,(H,29,31)(H,30,32)/t23-/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]-N-ethyl-3-methylthiophene-2-sulfonamide?

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]-N-ethyl-3-methylthiophene-2-sulfonamide has a molecular weight of 609.89 g/mol, XLogP of 5.31, 13 rotatable bonds, 3 hydrogen bond donors, and 11 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]-N-ethyl-3-methylthiophene-2-sulfonamide is sourced from PubChem (CID 71069486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).