N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(3-methylperoxysulfanylpropoxy)-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide

C28H36N6O6S3 — CID 59136079

About N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(3-methylperoxysulfanylpropoxy)-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide

N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(3-methylperoxysulfanylpropoxy)-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide (PubChem CID 59136079) has the molecular formula C28H36N6O6S3 and a molecular weight of 648.83 g/mol. Its IUPAC name is N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(3-methylperoxysulfanylpropoxy)-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(3-methylperoxysulfanylpropoxy)-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide
• PubChem CID: 59136079
• Molecular Formula: C28H36N6O6S3
• Molecular Weight: 648.83 g/mol
• Exact Mass: 648.19
• IUPAC Name: N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(3-methylperoxysulfanylpropoxy)-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide
• SMILES: COOSCCCOc1cc(N(C)S(=O)(=O)c2ccccn2)c2[nH]c(C3=NCC(CN4CCN(C(C)=O)CC4)S3)cc2c1
• InChI: InChI=1S/C28H36N6O6S3/c1-20(35)34-11-9-33(10-12-34)19-23-18-30-28(42-23)24-16-21-15-22(39-13-6-14-41-40-38-3)17-25(27(21)31-24)32(2)43(36,37)26-7-4-5-8-29-26/h4-5,7-8,15-17,23,31H,6,9-14,18-19H2,1-3H3
• InChIKey: JVKGHRBVKQOIEX-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 129.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.83
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(3-methylperoxysulfanylpropoxy)-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide?

The IUPAC name of N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(3-methylperoxysulfanylpropoxy)-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide (CID 59136079) is N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(3-methylperoxysulfanylpropoxy)-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide.

What is the SMILES notation for N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(3-methylperoxysulfanylpropoxy)-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide?

The canonical SMILES for N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(3-methylperoxysulfanylpropoxy)-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide is COOSCCCOc1cc(N(C)S(=O)(=O)c2ccccn2)c2[nH]c(C3=NCC(CN4CCN(C(C)=O)CC4)S3)cc2c1.

What is the InChIKey of N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(3-methylperoxysulfanylpropoxy)-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide?

The InChIKey is JVKGHRBVKQOIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O6S3/c1-20(35)34-11-9-33(10-12-34)19-23-18-30-28(42-23)24-16-21-15-22(39-13-6-14-41-40-38-3)17-25(27(21)31-24)32(2)43(36,37)26-7-4-5-8-29-26/h4-5,7-8,15-17,23,31H,6,9-14,18-19H2,1-3H3.

What are the key properties of N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(3-methylperoxysulfanylpropoxy)-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide?

N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(3-methylperoxysulfanylpropoxy)-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide has a molecular weight of 648.83 g/mol, XLogP of 3.41, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(3-methylperoxysulfanylpropoxy)-1H-indol-7-yl]-N-methylpyridine-2-sulfonamide is sourced from PubChem (CID 59136079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).