4-methyl-N-[[2-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide

C32H32N4O5S — CID 135323623

About 4-methyl-N-[[2-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide

4-methyl-N-[[2-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide (PubChem CID 135323623) has the molecular formula C32H32N4O5S and a molecular weight of 584.70 g/mol. Its IUPAC name is 4-methyl-N-[[2-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-N-[[2-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
• PubChem CID: 135323623
• Molecular Formula: C32H32N4O5S
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.21
• IUPAC Name: 4-methyl-N-[[2-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
• SMILES: Cc1c(C(=O)NCc2cnc(-c3ccc(OCCCN4CCOCC4)cc3)s2)ccc2c1NC(=O)c1ccccc1O2
• InChI: InChI=1S/C32H32N4O5S/c1-21-25(11-12-28-29(21)35-31(38)26-5-2-3-6-27(26)41-28)30(37)33-19-24-20-34-32(42-24)22-7-9-23(10-8-22)40-16-4-13-36-14-17-39-18-15-36/h2-3,5-12,20H,4,13-19H2,1H3,(H,33,37)(H,35,38)
• InChIKey: SKIMJKDHMKUEEW-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
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 4-methyl-N-[[2-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?

The IUPAC name of 4-methyl-N-[[2-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide (CID 135323623) is 4-methyl-N-[[2-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide.

What is the SMILES notation for 4-methyl-N-[[2-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?

The canonical SMILES for 4-methyl-N-[[2-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide is Cc1c(C(=O)NCc2cnc(-c3ccc(OCCCN4CCOCC4)cc3)s2)ccc2c1NC(=O)c1ccccc1O2.

What is the InChIKey of 4-methyl-N-[[2-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?

The InChIKey is SKIMJKDHMKUEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O5S/c1-21-25(11-12-28-29(21)35-31(38)26-5-2-3-6-27(26)41-28)30(37)33-19-24-20-34-32(42-24)22-7-9-23(10-8-22)40-16-4-13-36-14-17-39-18-15-36/h2-3,5-12,20H,4,13-19H2,1H3,(H,33,37)(H,35,38).

What are the key properties of 4-methyl-N-[[2-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?

4-methyl-N-[[2-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide has a molecular weight of 584.70 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[[2-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide is sourced from PubChem (CID 135323623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).