[1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidin-4-yl] carbamate

C26H32FN3O5S — CID 118223084

About [1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidin-4-yl] carbamate

[1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidin-4-yl] carbamate (PubChem CID 118223084) has the molecular formula C26H32FN3O5S and a molecular weight of 517.62 g/mol. Its IUPAC name is [1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidin-4-yl] carbamate.

Molecular Properties

• Compound Name: [1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidin-4-yl] carbamate
• PubChem CID: 118223084
• Molecular Formula: C26H32FN3O5S
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.20
• IUPAC Name: [1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidin-4-yl] carbamate
• SMILES: CC(=O)N1CCC(OC(N)=O)(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1
• InChI: InChI=1S/C26H32FN3O5S/c1-18-8-11-24(20-6-4-3-5-7-20)36(33,34)30(18)17-21-9-10-22(16-23(21)27)26(35-25(28)32)12-14-29(15-13-26)19(2)31/h3-7,9-10,16,18,24H,8,11-15,17H2,1-2H3,(H2,28,32)/t18-,24+/m0/s1
• InChIKey: XPUAHLBEVYGVFF-MHECFPHRSA-N
• XLogP: 3.81
• TPSA: 110.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidin-4-yl] carbamate?

The IUPAC name of [1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidin-4-yl] carbamate (CID 118223084) is [1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidin-4-yl] carbamate.

What is the SMILES notation for [1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidin-4-yl] carbamate?

The canonical SMILES for [1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidin-4-yl] carbamate is CC(=O)N1CCC(OC(N)=O)(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1.

What is the InChIKey of [1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidin-4-yl] carbamate?

The InChIKey is XPUAHLBEVYGVFF-MHECFPHRSA-N. The full InChI is InChI=1S/C26H32FN3O5S/c1-18-8-11-24(20-6-4-3-5-7-20)36(33,34)30(18)17-21-9-10-22(16-23(21)27)26(35-25(28)32)12-14-29(15-13-26)19(2)31/h3-7,9-10,16,18,24H,8,11-15,17H2,1-2H3,(H2,28,32)/t18-,24+/m0/s1.

What are the key properties of [1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidin-4-yl] carbamate?

[1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidin-4-yl] carbamate has a molecular weight of 517.62 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidin-4-yl] carbamate is sourced from PubChem (CID 118223084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).