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

C28H36F2N2O6S — CID 118232767

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

1-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(2,3-dihydroxypropoxy)piperidin-1-yl]ethanone (PubChem CID 118232767) has the molecular formula C28H36F2N2O6S and a molecular weight of 566.67 g/mol. Its IUPAC name is 1-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(2,3-dihydroxypropoxy)piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(2,3-dihydroxypropoxy)piperidin-1-yl]ethanone
• PubChem CID: 118232767
• Molecular Formula: C28H36F2N2O6S
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.23
• IUPAC Name: 1-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(2,3-dihydroxypropoxy)piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(OCC(O)CO)(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)CC1
• InChI: InChI=1S/C28H36F2N2O6S/c1-19-8-9-27(21-6-4-3-5-7-21)39(36,37)32(19)16-22-14-26(30)24(15-25(22)29)28(38-18-23(35)17-33)10-12-31(13-11-28)20(2)34/h3-7,14-15,19,23,27,33,35H,8-13,16-18H2,1-2H3/t19-,23?,27+/m0/s1
• InChIKey: LPFPRUDRSXZAEA-LFBYAOHESA-N
• XLogP: 3.23
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(2,3-dihydroxypropoxy)piperidin-1-yl]ethanone (CID 118232767) is 1-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(2,3-dihydroxypropoxy)piperidin-1-yl]ethanone.

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

The canonical SMILES for 1-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(2,3-dihydroxypropoxy)piperidin-1-yl]ethanone is CC(=O)N1CCC(OCC(O)CO)(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)CC1.

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

The InChIKey is LPFPRUDRSXZAEA-LFBYAOHESA-N. The full InChI is InChI=1S/C28H36F2N2O6S/c1-19-8-9-27(21-6-4-3-5-7-21)39(36,37)32(19)16-22-14-26(30)24(15-25(22)29)28(38-18-23(35)17-33)10-12-31(13-11-28)20(2)34/h3-7,14-15,19,23,27,33,35H,8-13,16-18H2,1-2H3/t19-,23?,27+/m0/s1.

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

1-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(2,3-dihydroxypropoxy)piperidin-1-yl]ethanone has a molecular weight of 566.67 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(2,3-dihydroxypropoxy)piperidin-1-yl]ethanone is sourced from PubChem (CID 118232767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).