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

C29H29F2N3O5S — CID 59392710

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

4-[[2,6-difluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 59392710) has the molecular formula C29H29F2N3O5S and a molecular weight of 569.63 g/mol. Its IUPAC name is 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)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-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide
• PubChem CID: 59392710
• Molecular Formula: C29H29F2N3O5S
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.18
• IUPAC Name: 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide
• SMILES: COCCOc1ccc(-c2cnc3cccc(-c4cc(F)c(CN5CCS(=O)(=O)CC5)c(F)c4)c3n2)cc1OC
• InChI: InChI=1S/C29H29F2N3O5S/c1-37-10-11-39-27-7-6-19(16-28(27)38-2)26-17-32-25-5-3-4-21(29(25)33-26)20-14-23(30)22(24(31)15-20)18-34-8-12-40(35,36)13-9-34/h3-7,14-17H,8-13,18H2,1-2H3
• InChIKey: UHUWSUJCPYVWSW-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 90.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
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-[[2,6-difluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)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-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide (CID 59392710) is 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)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-(2-methoxyethoxy)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-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide is COCCOc1ccc(-c2cnc3cccc(-c4cc(F)c(CN5CCS(=O)(=O)CC5)c(F)c4)c3n2)cc1OC.

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

The InChIKey is UHUWSUJCPYVWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N3O5S/c1-37-10-11-39-27-7-6-19(16-28(27)38-2)26-17-32-25-5-3-4-21(29(25)33-26)20-14-23(30)22(24(31)15-20)18-34-8-12-40(35,36)13-9-34/h3-7,14-17H,8-13,18H2,1-2H3.

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

4-[[2,6-difluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 569.63 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 59392710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).