N-ethyl-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

C36H46N4O5S — CID 51357055

About N-ethyl-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-ethyl-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 51357055) has the molecular formula C36H46N4O5S and a molecular weight of 646.85 g/mol. Its IUPAC name is N-ethyl-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-ethyl-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: 51357055
• Molecular Formula: C36H46N4O5S
• Molecular Weight: 646.85 g/mol
• Exact Mass: 646.32
• IUPAC Name: N-ethyl-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: CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccc(O)c(C2(c3ccccc3)CCN(C)CC2)c1
• InChI: InChI=1S/C36H46N4O5S/c1-3-40(22-19-37-18-13-27-10-12-31(42)33-34(27)46-35(44)38-33)32(43)15-24-45-23-14-26-9-11-30(41)29(25-26)36(16-20-39(2)21-17-36)28-7-5-4-6-8-28/h4-12,25,37,41-42H,3,13-24H2,1-2H3,(H,38,44)
• InChIKey: ZHENKLORGVULKE-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 118.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.85
LogP ≤ 5	4.64
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-ethyl-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-ethyl-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 51357055) is N-ethyl-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-ethyl-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-ethyl-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 CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccc(O)c(C2(c3ccccc3)CCN(C)CC2)c1.

What is the InChIKey of N-ethyl-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 ZHENKLORGVULKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O5S/c1-3-40(22-19-37-18-13-27-10-12-31(42)33-34(27)46-35(44)38-33)32(43)15-24-45-23-14-26-9-11-30(41)29(25-26)36(16-20-39(2)21-17-36)28-7-5-4-6-8-28/h4-12,25,37,41-42H,3,13-24H2,1-2H3,(H,38,44).

What are the key properties of N-ethyl-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-ethyl-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 646.85 g/mol, XLogP of 4.64, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-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 51357055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).