4-[[2,6-difluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide

C33H36F2N4O5S — CID 59392765

About 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide

4-[[2,6-difluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 59392765) has the molecular formula C33H36F2N4O5S and a molecular weight of 638.74 g/mol. Its IUPAC name is 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

• Compound Name: 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide
• PubChem CID: 59392765
• Molecular Formula: C33H36F2N4O5S
• Molecular Weight: 638.74 g/mol
• Exact Mass: 638.24
• IUPAC Name: 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide
• SMILES: COc1cc(-c2cnc3cccc(-c4cc(F)c(CN5CCS(=O)(=O)CC5)c(F)c4)c3n2)ccc1OCCCN1CCOCC1
• InChI: InChI=1S/C33H36F2N4O5S/c1-42-32-20-23(6-7-31(32)44-13-3-8-38-9-14-43-15-10-38)30-21-36-29-5-2-4-25(33(29)37-30)24-18-27(34)26(28(35)19-24)22-39-11-16-45(40,41)17-12-39/h2,4-7,18-21H,3,8-17,22H2,1H3
• InChIKey: NVOIBHOEZNKMBT-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 94.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.74
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide?

The IUPAC name of 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide (CID 59392765) is 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide.

What is the SMILES notation for 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide?

The canonical SMILES for 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide is COc1cc(-c2cnc3cccc(-c4cc(F)c(CN5CCS(=O)(=O)CC5)c(F)c4)c3n2)ccc1OCCCN1CCOCC1.

What is the InChIKey of 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide?

The InChIKey is NVOIBHOEZNKMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2N4O5S/c1-42-32-20-23(6-7-31(32)44-13-3-8-38-9-14-43-15-10-38)30-21-36-29-5-2-4-25(33(29)37-30)24-18-27(34)26(28(35)19-24)22-39-11-16-45(40,41)17-12-39/h2,4-7,18-21H,3,8-17,22H2,1H3.

What are the key properties of 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide?

4-[[2,6-difluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 638.74 g/mol, XLogP of 4.58, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 59392765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).