2-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide

C25H30F2N2O5S — CID 118232472

About 2-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide

2-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide (PubChem CID 118232472) has the molecular formula C25H30F2N2O5S and a molecular weight of 508.59 g/mol. Its IUPAC name is 2-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide.

Molecular Properties

• Compound Name: 2-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide
• PubChem CID: 118232472
• Molecular Formula: C25H30F2N2O5S
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.18
• IUPAC Name: 2-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide
• SMILES: C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(OCC(N)=O)CCOCC2)cc1F
• InChI: InChI=1S/C25H30F2N2O5S/c1-17-7-8-23(18-5-3-2-4-6-18)35(31,32)29(17)15-19-13-22(27)20(14-21(19)26)25(34-16-24(28)30)9-11-33-12-10-25/h2-6,13-14,17,23H,7-12,15-16H2,1H3,(H2,28,30)/t17-,23+/m0/s1
• InChIKey: ZBKUPMWHGSHSFA-GAJHUEQPSA-N
• XLogP: 3.53
• TPSA: 98.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide?

The IUPAC name of 2-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide (CID 118232472) is 2-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide.

What is the SMILES notation for 2-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide?

The canonical SMILES for 2-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(OCC(N)=O)CCOCC2)cc1F.

What is the InChIKey of 2-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide?

The InChIKey is ZBKUPMWHGSHSFA-GAJHUEQPSA-N. The full InChI is InChI=1S/C25H30F2N2O5S/c1-17-7-8-23(18-5-3-2-4-6-18)35(31,32)29(17)15-19-13-22(27)20(14-21(19)26)25(34-16-24(28)30)9-11-33-12-10-25/h2-6,13-14,17,23H,7-12,15-16H2,1H3,(H2,28,30)/t17-,23+/m0/s1.

What are the key properties of 2-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide?

2-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide has a molecular weight of 508.59 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide is sourced from PubChem (CID 118232472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).