7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-3-yl)amino]methyl]phenyl]-1-[(3-methyl-1,2-thiazol-4-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxamide

C41H50N4O4S — CID 22329248

About 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-3-yl)amino]methyl]phenyl]-1-[(3-methyl-1,2-thiazol-4-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxamide

7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-3-yl)amino]methyl]phenyl]-1-[(3-methyl-1,2-thiazol-4-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxamide (PubChem CID 22329248) has the molecular formula C41H50N4O4S and a molecular weight of 694.94 g/mol. Its IUPAC name is 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-3-yl)amino]methyl]phenyl]-1-[(3-methyl-1,2-thiazol-4-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-3-yl)amino]methyl]phenyl]-1-[(3-methyl-1,2-thiazol-4-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxamide
• PubChem CID: 22329248
• Molecular Formula: C41H50N4O4S
• Molecular Weight: 694.94 g/mol
• Exact Mass: 694.36
• IUPAC Name: 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-3-yl)amino]methyl]phenyl]-1-[(3-methyl-1,2-thiazol-4-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxamide
• SMILES: CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCCOC4)cc2)CCN3Cc2csnc2C)cc1
• InChI: InChI=1S/C41H50N4O4S/c1-4-5-20-47-22-23-49-39-15-10-32(11-16-39)33-12-17-40-35(24-33)25-34(18-19-45(40)27-36-29-50-43-30(36)2)41(46)42-37-13-8-31(9-14-37)26-44(3)38-7-6-21-48-28-38/h8-17,24-25,29,38H,4-7,18-23,26-28H2,1-3H3,(H,42,46)
• InChIKey: JERJUQDRMIHCOJ-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 76.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.94
LogP ≤ 5	8.36
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 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-3-yl)amino]methyl]phenyl]-1-[(3-methyl-1,2-thiazol-4-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxamide?

The IUPAC name of 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-3-yl)amino]methyl]phenyl]-1-[(3-methyl-1,2-thiazol-4-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxamide (CID 22329248) is 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-3-yl)amino]methyl]phenyl]-1-[(3-methyl-1,2-thiazol-4-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxamide.

What is the SMILES notation for 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-3-yl)amino]methyl]phenyl]-1-[(3-methyl-1,2-thiazol-4-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxamide?

The canonical SMILES for 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-3-yl)amino]methyl]phenyl]-1-[(3-methyl-1,2-thiazol-4-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxamide is CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCCOC4)cc2)CCN3Cc2csnc2C)cc1.

What is the InChIKey of 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-3-yl)amino]methyl]phenyl]-1-[(3-methyl-1,2-thiazol-4-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxamide?

The InChIKey is JERJUQDRMIHCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N4O4S/c1-4-5-20-47-22-23-49-39-15-10-32(11-16-39)33-12-17-40-35(24-33)25-34(18-19-45(40)27-36-29-50-43-30(36)2)41(46)42-37-13-8-31(9-14-37)26-44(3)38-7-6-21-48-28-38/h8-17,24-25,29,38H,4-7,18-23,26-28H2,1-3H3,(H,42,46).

What are the key properties of 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-3-yl)amino]methyl]phenyl]-1-[(3-methyl-1,2-thiazol-4-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxamide?

7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-3-yl)amino]methyl]phenyl]-1-[(3-methyl-1,2-thiazol-4-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxamide has a molecular weight of 694.94 g/mol, XLogP of 8.36, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-3-yl)amino]methyl]phenyl]-1-[(3-methyl-1,2-thiazol-4-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxamide is sourced from PubChem (CID 22329248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).