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

C28H36F2N2O6S — CID 139528913

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

1-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-[(2R)-2,3-dihydroxypropoxy]piperidin-1-yl]ethanone (PubChem CID 139528913) 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-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-[(2R)-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-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-[(2R)-2,3-dihydroxypropoxy]piperidin-1-yl]ethanone
• PubChem CID: 139528913
• 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-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-[(2R)-2,3-dihydroxypropoxy]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(OC[C@H](O)CO)(c2cc(F)c(CC3[C@H](C)NC[C@@H](c4ccccc4)S3(=O)=O)cc2F)CC1
• InChI: InChI=1S/C28H36F2N2O6S/c1-18-26(39(36,37)27(15-31-18)20-6-4-3-5-7-20)13-21-12-25(30)23(14-24(21)29)28(38-17-22(35)16-33)8-10-32(11-9-28)19(2)34/h3-7,12,14,18,22,26-27,31,33,35H,8-11,13,15-17H2,1-2H3/t18-,22+,26?,27-/m0/s1
• InChIKey: HXVPNLVVLFABBM-QXTAZDFYSA-N
• XLogP: 2.23
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-[(2R)-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-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-[(2R)-2,3-dihydroxypropoxy]piperidin-1-yl]ethanone (CID 139528913) is 1-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-[(2R)-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-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-[(2R)-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-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-[(2R)-2,3-dihydroxypropoxy]piperidin-1-yl]ethanone is CC(=O)N1CCC(OC[C@H](O)CO)(c2cc(F)c(CC3[C@H](C)NC[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-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-[(2R)-2,3-dihydroxypropoxy]piperidin-1-yl]ethanone?

The InChIKey is HXVPNLVVLFABBM-QXTAZDFYSA-N. The full InChI is InChI=1S/C28H36F2N2O6S/c1-18-26(39(36,37)27(15-31-18)20-6-4-3-5-7-20)13-21-12-25(30)23(14-24(21)29)28(38-17-22(35)16-33)8-10-32(11-9-28)19(2)34/h3-7,12,14,18,22,26-27,31,33,35H,8-11,13,15-17H2,1-2H3/t18-,22+,26?,27-/m0/s1.

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

1-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-[(2R)-2,3-dihydroxypropoxy]piperidin-1-yl]ethanone has a molecular weight of 566.67 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-[(2R)-2,3-dihydroxypropoxy]piperidin-1-yl]ethanone is sourced from PubChem (CID 139528913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).