N-(2,3-dihydro-1H-inden-2-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(4-methylphenyl)ethylamino]propanamide

C32H38N4O3S — CID 67318425

About N-(2,3-dihydro-1H-inden-2-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(4-methylphenyl)ethylamino]propanamide

N-(2,3-dihydro-1H-inden-2-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(4-methylphenyl)ethylamino]propanamide (PubChem CID 67318425) has the molecular formula C32H38N4O3S and a molecular weight of 558.75 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-2-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(4-methylphenyl)ethylamino]propanamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1H-inden-2-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(4-methylphenyl)ethylamino]propanamide
• PubChem CID: 67318425
• Molecular Formula: C32H38N4O3S
• Molecular Weight: 558.75 g/mol
• Exact Mass: 558.27
• IUPAC Name: N-(2,3-dihydro-1H-inden-2-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(4-methylphenyl)ethylamino]propanamide
• SMILES: Cc1ccc(CCNCCC(=O)N(CCNCCc2ccc(O)c3[nH]c(=O)sc23)C2Cc3ccccc3C2)cc1
• InChI: InChI=1S/C32H38N4O3S/c1-22-6-8-23(9-7-22)12-15-33-17-14-29(38)36(27-20-25-4-2-3-5-26(25)21-27)19-18-34-16-13-24-10-11-28(37)30-31(24)40-32(39)35-30/h2-11,27,33-34,37H,12-21H2,1H3,(H,35,39)
• InChIKey: XKXGELXOGDRJBS-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 97.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.75
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(4-methylphenyl)ethylamino]propanamide?

The IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(4-methylphenyl)ethylamino]propanamide (CID 67318425) is N-(2,3-dihydro-1H-inden-2-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(4-methylphenyl)ethylamino]propanamide.

What is the SMILES notation for N-(2,3-dihydro-1H-inden-2-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(4-methylphenyl)ethylamino]propanamide?

The canonical SMILES for N-(2,3-dihydro-1H-inden-2-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(4-methylphenyl)ethylamino]propanamide is Cc1ccc(CCNCCC(=O)N(CCNCCc2ccc(O)c3[nH]c(=O)sc23)C2Cc3ccccc3C2)cc1.

What is the InChIKey of N-(2,3-dihydro-1H-inden-2-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(4-methylphenyl)ethylamino]propanamide?

The InChIKey is XKXGELXOGDRJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O3S/c1-22-6-8-23(9-7-22)12-15-33-17-14-29(38)36(27-20-25-4-2-3-5-26(25)21-27)19-18-34-16-13-24-10-11-28(37)30-31(24)40-32(39)35-30/h2-11,27,33-34,37H,12-21H2,1H3,(H,35,39).

What are the key properties of N-(2,3-dihydro-1H-inden-2-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(4-methylphenyl)ethylamino]propanamide?

N-(2,3-dihydro-1H-inden-2-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(4-methylphenyl)ethylamino]propanamide has a molecular weight of 558.75 g/mol, XLogP of 3.95, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1H-inden-2-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(4-methylphenyl)ethylamino]propanamide is sourced from PubChem (CID 67318425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).