(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide

C40H51N5O4S — CID 11650548

About (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide

(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide (PubChem CID 11650548) has the molecular formula C40H51N5O4S and a molecular weight of 697.95 g/mol. Its IUPAC name is (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide.

Molecular Properties

• Compound Name: (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide
• PubChem CID: 11650548
• Molecular Formula: C40H51N5O4S
• Molecular Weight: 697.95 g/mol
• Exact Mass: 697.37
• IUPAC Name: (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide
• SMILES: CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@](=O)Cc4nncn4CCC)cc2)CCCN3CC(C)C)cc1
• InChI: InChI=1S/C40H51N5O4S/c1-5-7-22-48-23-24-49-36-15-10-31(11-16-36)32-12-19-38-34(25-32)26-33(9-8-21-44(38)27-30(3)4)40(46)42-35-13-17-37(18-14-35)50(47)28-39-43-41-29-45(39)20-6-2/h10-19,25-26,29-30H,5-9,20-24,27-28H2,1-4H3,(H,42,46)/b33-26+/t50-/m0/s1
• InChIKey: AQXIPTPSJDOCRP-BPHJURSZSA-N
• XLogP: 8.14
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.95
LogP ≤ 5	8.14
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]-1-(2-methylpropyl)-N-[4-[(S)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide?

The IUPAC name of (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide (CID 11650548) is (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide.

What is the SMILES notation for (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide?

The canonical SMILES for (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide is CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@](=O)Cc4nncn4CCC)cc2)CCCN3CC(C)C)cc1.

What is the InChIKey of (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide?

The InChIKey is AQXIPTPSJDOCRP-BPHJURSZSA-N. The full InChI is InChI=1S/C40H51N5O4S/c1-5-7-22-48-23-24-49-36-15-10-31(11-16-36)32-12-19-38-34(25-32)26-33(9-8-21-44(38)27-30(3)4)40(46)42-35-13-17-37(18-14-35)50(47)28-39-43-41-29-45(39)20-6-2/h10-19,25-26,29-30H,5-9,20-24,27-28H2,1-4H3,(H,42,46)/b33-26+/t50-/m0/s1.

What are the key properties of (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide?

(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide has a molecular weight of 697.95 g/mol, XLogP of 8.14, 17 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]-1-(2-methylpropyl)-N-[4-[(S)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide is sourced from PubChem (CID 11650548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).