3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide

C29H41ClN4O4S — CID 90655866

About 3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide

3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide (PubChem CID 90655866) has the molecular formula C29H41ClN4O4S and a molecular weight of 577.19 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide
• PubChem CID: 90655866
• Molecular Formula: C29H41ClN4O4S
• Molecular Weight: 577.19 g/mol
• Exact Mass: 576.25
• IUPAC Name: 3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide
• SMILES: CC(C)N(C)CCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc(Cl)c1
• InChI: InChI=1S/C29H41ClN4O4S/c1-21(2)33(3)15-5-16-34(26(36)12-19-38-18-11-22-6-4-7-24(30)20-22)17-14-31-13-10-23-8-9-25(35)27-28(23)39-29(37)32-27/h4,6-9,20-21,31,35H,5,10-19H2,1-3H3,(H,32,37)
• InChIKey: IDSZVHRWDXGSEI-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 97.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.19
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide?

The IUPAC name of 3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide (CID 90655866) is 3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide.

What is the SMILES notation for 3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide?

The canonical SMILES for 3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide is CC(C)N(C)CCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc(Cl)c1.

What is the InChIKey of 3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide?

The InChIKey is IDSZVHRWDXGSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41ClN4O4S/c1-21(2)33(3)15-5-16-34(26(36)12-19-38-18-11-22-6-4-7-24(30)20-22)17-14-31-13-10-23-8-9-25(35)27-28(23)39-29(37)32-27/h4,6-9,20-21,31,35H,5,10-19H2,1-3H3,(H,32,37).

What are the key properties of 3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide?

3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide has a molecular weight of 577.19 g/mol, XLogP of 4.29, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide is sourced from PubChem (CID 90655866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).