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

C29H30F2N6O2S — CID 46865530

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

4-[[2,6-difluoro-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 46865530) has the molecular formula C29H30F2N6O2S and a molecular weight of 564.66 g/mol. Its IUPAC name is 4-[[2,6-difluoro-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

• Compound Name: 4-[[2,6-difluoro-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide
• PubChem CID: 46865530
• Molecular Formula: C29H30F2N6O2S
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.21
• IUPAC Name: 4-[[2,6-difluoro-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide
• SMILES: CN1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4n3)cn2)CC1
• InChI: InChI=1S/C29H30F2N6O2S/c1-35-7-9-37(10-8-35)28-6-5-20(17-33-28)27-18-32-26-4-2-3-22(29(26)34-27)21-15-24(30)23(25(31)16-21)19-36-11-13-40(38,39)14-12-36/h2-6,15-18H,7-14,19H2,1H3
• InChIKey: JVJAREODIMVDGM-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 82.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[2,6-difluoro-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide (CID 46865530) is 4-[[2,6-difluoro-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide.

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

The canonical SMILES for 4-[[2,6-difluoro-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide is CN1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4n3)cn2)CC1.

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

The InChIKey is JVJAREODIMVDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O2S/c1-35-7-9-37(10-8-35)28-6-5-20(17-33-28)27-18-32-26-4-2-3-22(29(26)34-27)21-15-24(30)23(25(31)16-21)19-36-11-13-40(38,39)14-12-36/h2-6,15-18H,7-14,19H2,1H3.

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

4-[[2,6-difluoro-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 564.66 g/mol, XLogP of 3.62, 5 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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 46865530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).