N-butyl-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]propanamide

C38H50N4O5S — CID 51356779

About N-butyl-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]propanamide

N-butyl-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]propanamide (PubChem CID 51356779) has the molecular formula C38H50N4O5S and a molecular weight of 674.91 g/mol. Its IUPAC name is N-butyl-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]propanamide.

Molecular Properties

• Compound Name: N-butyl-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]propanamide
• PubChem CID: 51356779
• Molecular Formula: C38H50N4O5S
• Molecular Weight: 674.91 g/mol
• Exact Mass: 674.35
• IUPAC Name: N-butyl-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]propanamide
• SMILES: CCCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccc(O)c(C2(c3ccccc3)CCN(C)CC2)c1
• InChI: InChI=1S/C38H50N4O5S/c1-3-4-21-42(24-20-39-19-14-29-11-13-33(44)35-36(29)48-37(46)40-35)34(45)16-26-47-25-15-28-10-12-32(43)31(27-28)38(17-22-41(2)23-18-38)30-8-6-5-7-9-30/h5-13,27,39,43-44H,3-4,14-26H2,1-2H3,(H,40,46)
• InChIKey: OLMHSZKIKFOORZ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 118.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.91
LogP ≤ 5	5.42
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 N-butyl-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]propanamide?

The IUPAC name of N-butyl-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]propanamide (CID 51356779) is N-butyl-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]propanamide.

What is the SMILES notation for N-butyl-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]propanamide?

The canonical SMILES for N-butyl-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]propanamide is CCCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccc(O)c(C2(c3ccccc3)CCN(C)CC2)c1.

What is the InChIKey of N-butyl-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]propanamide?

The InChIKey is OLMHSZKIKFOORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N4O5S/c1-3-4-21-42(24-20-39-19-14-29-11-13-33(44)35-36(29)48-37(46)40-35)34(45)16-26-47-25-15-28-10-12-32(43)31(27-28)38(17-22-41(2)23-18-38)30-8-6-5-7-9-30/h5-13,27,39,43-44H,3-4,14-26H2,1-2H3,(H,40,46).

What are the key properties of N-butyl-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]propanamide?

N-butyl-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]propanamide has a molecular weight of 674.91 g/mol, XLogP of 5.42, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-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]propanamide is sourced from PubChem (CID 51356779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).