1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-thiophen-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone

C22H28FN3O3S2 — CID 155541551

IUPAC1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-thiophen-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4cccs4)S3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C22H28FN3O3S2/c1-16-5-8-22(21-4-3-13-30-21)31(28,29)26(16)15-18-6-7-19(14-20(18)23)25-11-9-24(10-12-25)17(2)27/h3-4,6-7,13-14,16,22H,5,8-12,15H2,1-2H3/t16-,22+/m0/s1
InChIKeyYKOVZHYJTBGHEM-KSFYIVLOSA-N
MW465.62 g/mol
LogP3.61
Rot. Bonds4

About 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-thiophen-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone

1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-thiophen-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 155541551) has the molecular formula C22H28FN3O3S2 and a molecular weight of 465.62 g/mol. Its IUPAC name is 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-thiophen-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-thiophen-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone
PubChem CID155541551
Molecular FormulaC22H28FN3O3S2
Molecular Weight465.62 g/mol
Exact Mass465.16
IUPAC Name1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-thiophen-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4cccs4)S3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C22H28FN3O3S2/c1-16-5-8-22(21-4-3-13-30-21)31(28,29)26(16)15-18-6-7-19(14-20(18)23)25-11-9-24(10-12-25)17(2)27/h3-4,6-7,13-14,16,22H,5,8-12,15H2,1-2H3/t16-,22+/m0/s1
InChIKeyYKOVZHYJTBGHEM-KSFYIVLOSA-N
XLogP3.61
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-thiophen-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-thiophen-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-thiophen-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone (CID 155541551) is 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-thiophen-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-thiophen-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-thiophen-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4cccs4)S3(=O)=O)c(F)c2)CC1.
What is the InChIKey of 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-thiophen-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is YKOVZHYJTBGHEM-KSFYIVLOSA-N. The full InChI is InChI=1S/C22H28FN3O3S2/c1-16-5-8-22(21-4-3-13-30-21)31(28,29)26(16)15-18-6-7-19(14-20(18)23)25-11-9-24(10-12-25)17(2)27/h3-4,6-7,13-14,16,22H,5,8-12,15H2,1-2H3/t16-,22+/m0/s1.
What are the key properties of 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-thiophen-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone?
1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-thiophen-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 465.62 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-thiophen-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155541551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).