[3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl] 2-acetamido-2H-1,3-thiazole-3-sulfonate

C24H29N5O6S2 — CID 70657339

About [3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl] 2-acetamido-2H-1,3-thiazole-3-sulfonate

[3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl] 2-acetamido-2H-1,3-thiazole-3-sulfonate (PubChem CID 70657339) has the molecular formula C24H29N5O6S2 and a molecular weight of 547.66 g/mol. Its IUPAC name is [3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl] 2-acetamido-2H-1,3-thiazole-3-sulfonate.

Molecular Properties

• Compound Name: [3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl] 2-acetamido-2H-1,3-thiazole-3-sulfonate
• PubChem CID: 70657339
• Molecular Formula: C24H29N5O6S2
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.16
• IUPAC Name: [3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl] 2-acetamido-2H-1,3-thiazole-3-sulfonate
• SMILES: CCc1[nH]nc2cc(OCCNC[C@H](O)c3cccc(OS(=O)(=O)N4C=CSC4NC(C)=O)c3)ccc12
• InChI: InChI=1S/C24H29N5O6S2/c1-3-21-20-8-7-18(14-22(20)28-27-21)34-11-9-25-15-23(31)17-5-4-6-19(13-17)35-37(32,33)29-10-12-36-24(29)26-16(2)30/h4-8,10,12-14,23-25,31H,3,9,11,15H2,1-2H3,(H,26,30)(H,27,28)/t23-,24?/m0/s1
• InChIKey: MBXALWOOUAUEBP-UXMRNZNESA-N
• XLogP: 2.39
• TPSA: 145.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl] 2-acetamido-2H-1,3-thiazole-3-sulfonate?

The IUPAC name of [3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl] 2-acetamido-2H-1,3-thiazole-3-sulfonate (CID 70657339) is [3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl] 2-acetamido-2H-1,3-thiazole-3-sulfonate.

What is the SMILES notation for [3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl] 2-acetamido-2H-1,3-thiazole-3-sulfonate?

The canonical SMILES for [3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl] 2-acetamido-2H-1,3-thiazole-3-sulfonate is CCc1[nH]nc2cc(OCCNC[C@H](O)c3cccc(OS(=O)(=O)N4C=CSC4NC(C)=O)c3)ccc12.

What is the InChIKey of [3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl] 2-acetamido-2H-1,3-thiazole-3-sulfonate?

The InChIKey is MBXALWOOUAUEBP-UXMRNZNESA-N. The full InChI is InChI=1S/C24H29N5O6S2/c1-3-21-20-8-7-18(14-22(20)28-27-21)34-11-9-25-15-23(31)17-5-4-6-19(13-17)35-37(32,33)29-10-12-36-24(29)26-16(2)30/h4-8,10,12-14,23-25,31H,3,9,11,15H2,1-2H3,(H,26,30)(H,27,28)/t23-,24?/m0/s1.

What are the key properties of [3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl] 2-acetamido-2H-1,3-thiazole-3-sulfonate?

[3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl] 2-acetamido-2H-1,3-thiazole-3-sulfonate has a molecular weight of 547.66 g/mol, XLogP of 2.39, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl] 2-acetamido-2H-1,3-thiazole-3-sulfonate is sourced from PubChem (CID 70657339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).