3-[2-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-(2-methylpropyl)propanamide

C38H50N4O5S — CID 51356781

About 3-[2-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-(2-methylpropyl)propanamide

3-[2-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-(2-methylpropyl)propanamide (PubChem CID 51356781) has the molecular formula C38H50N4O5S and a molecular weight of 674.91 g/mol. Its IUPAC name is 3-[2-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: 3-[2-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-(2-methylpropyl)propanamide
• PubChem CID: 51356781
• Molecular Formula: C38H50N4O5S
• Molecular Weight: 674.91 g/mol
• Exact Mass: 674.35
• IUPAC Name: 3-[2-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-(2-methylpropyl)propanamide
• SMILES: CC(C)CN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccc(O)c(C2(c3ccccc3)CCN(C)CC2)c1
• InChI: InChI=1S/C38H50N4O5S/c1-27(2)26-42(22-19-39-18-13-29-10-12-33(44)35-36(29)48-37(46)40-35)34(45)15-24-47-23-14-28-9-11-32(43)31(25-28)38(16-20-41(3)21-17-38)30-7-5-4-6-8-30/h4-12,25,27,39,43-44H,13-24,26H2,1-3H3,(H,40,46)
• InChIKey: QKRMKLDKDGPQCE-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 118.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.91
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-(2-methylpropyl)propanamide (CID 51356781) is 3-[2-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-(2-methylpropyl)propanamide.

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

The canonical SMILES for 3-[2-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-(2-methylpropyl)propanamide is CC(C)CN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccc(O)c(C2(c3ccccc3)CCN(C)CC2)c1.

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

The InChIKey is QKRMKLDKDGPQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N4O5S/c1-27(2)26-42(22-19-39-18-13-29-10-12-33(44)35-36(29)48-37(46)40-35)34(45)15-24-47-23-14-28-9-11-32(43)31(25-28)38(16-20-41(3)21-17-38)30-7-5-4-6-8-30/h4-12,25,27,39,43-44H,13-24,26H2,1-3H3,(H,40,46).

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

3-[2-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-(2-methylpropyl)propanamide has a molecular weight of 674.91 g/mol, XLogP of 5.28, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 51356781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).