(5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]-1-(oxetan-3-ylmethyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide

C41H50N4O5S — CID 166562862

About (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]-1-(oxetan-3-ylmethyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide

(5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]-1-(oxetan-3-ylmethyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide (PubChem CID 166562862) has the molecular formula C41H50N4O5S and a molecular weight of 710.94 g/mol. Its IUPAC name is (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]-1-(oxetan-3-ylmethyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide.

Molecular Properties

• Compound Name: (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]-1-(oxetan-3-ylmethyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide
• PubChem CID: 166562862
• Molecular Formula: C41H50N4O5S
• Molecular Weight: 710.94 g/mol
• Exact Mass: 710.35
• IUPAC Name: (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]-1-(oxetan-3-ylmethyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide
• SMILES: CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@](=O)Cc4c(C)ncn4CC)cc2)CCCN3CC2COC2)cc1
• InChI: InChI=1S/C41H50N4O5S/c1-4-6-20-48-21-22-50-37-14-9-32(10-15-37)33-11-18-39-35(23-33)24-34(8-7-19-45(39)25-31-26-49-27-31)41(46)43-36-12-16-38(17-13-36)51(47)28-40-30(3)42-29-44(40)5-2/h9-18,23-24,29,31H,4-8,19-22,25-28H2,1-3H3,(H,43,46)/b34-24+/t51-/m1/s1
• InChIKey: BSVOIUPVIYOCEP-NJKMOMNISA-N
• XLogP: 7.65
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.94
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
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 (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]-1-(oxetan-3-ylmethyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide?

The IUPAC name of (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]-1-(oxetan-3-ylmethyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide (CID 166562862) is (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]-1-(oxetan-3-ylmethyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide.

What is the SMILES notation for (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]-1-(oxetan-3-ylmethyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide?

The canonical SMILES for (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]-1-(oxetan-3-ylmethyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide is CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@](=O)Cc4c(C)ncn4CC)cc2)CCCN3CC2COC2)cc1.

What is the InChIKey of (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]-1-(oxetan-3-ylmethyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide?

The InChIKey is BSVOIUPVIYOCEP-NJKMOMNISA-N. The full InChI is InChI=1S/C41H50N4O5S/c1-4-6-20-48-21-22-50-37-14-9-32(10-15-37)33-11-18-39-35(23-33)24-34(8-7-19-45(39)25-31-26-49-27-31)41(46)43-36-12-16-38(17-13-36)51(47)28-40-30(3)42-29-44(40)5-2/h9-18,23-24,29,31H,4-8,19-22,25-28H2,1-3H3,(H,43,46)/b34-24+/t51-/m1/s1.

What are the key properties of (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]-1-(oxetan-3-ylmethyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide?

(5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]-1-(oxetan-3-ylmethyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide has a molecular weight of 710.94 g/mol, XLogP of 7.65, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]-1-(oxetan-3-ylmethyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide is sourced from PubChem (CID 166562862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).