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

C22H28FN5O3S — CID 155559146

IUPAC1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-pyrimidin-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4ncccn4)S3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C22H28FN5O3S/c1-16-4-7-21(22-24-8-3-9-25-22)32(30,31)28(16)15-18-5-6-19(14-20(18)23)27-12-10-26(11-13-27)17(2)29/h3,5-6,8-9,14,16,21H,4,7,10-13,15H2,1-2H3/t16-,21+/m0/s1
InChIKeyQDJQREKZQORRCO-HRAATJIYSA-N
MW461.56 g/mol
LogP2.34
Rot. Bonds4

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

1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-pyrimidin-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 155559146) has the molecular formula C22H28FN5O3S and a molecular weight of 461.56 g/mol. Its IUPAC name is 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-pyrimidin-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-pyrimidin-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone
PubChem CID155559146
Molecular FormulaC22H28FN5O3S
Molecular Weight461.56 g/mol
Exact Mass461.19
IUPAC Name1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-pyrimidin-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4ncccn4)S3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C22H28FN5O3S/c1-16-4-7-21(22-24-8-3-9-25-22)32(30,31)28(16)15-18-5-6-19(14-20(18)23)27-12-10-26(11-13-27)17(2)29/h3,5-6,8-9,14,16,21H,4,7,10-13,15H2,1-2H3/t16-,21+/m0/s1
InChIKeyQDJQREKZQORRCO-HRAATJIYSA-N
XLogP2.34
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-pyrimidin-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-pyrimidin-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-pyrimidin-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone (CID 155559146) is 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-pyrimidin-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-pyrimidin-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-pyrimidin-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4ncccn4)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-pyrimidin-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is QDJQREKZQORRCO-HRAATJIYSA-N. The full InChI is InChI=1S/C22H28FN5O3S/c1-16-4-7-21(22-24-8-3-9-25-22)32(30,31)28(16)15-18-5-6-19(14-20(18)23)27-12-10-26(11-13-27)17(2)29/h3,5-6,8-9,14,16,21H,4,7,10-13,15H2,1-2H3/t16-,21+/m0/s1.
What are the key properties of 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-pyrimidin-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone?
1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-pyrimidin-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 461.56 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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-pyrimidin-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155559146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).