4-(3-fluoro-4-piperazin-1-ylphenyl)-1,4-thiazinane 1-oxide

C14H20FN3OS — CID 135346960

IUPAC4-(3-fluoro-4-piperazin-1-ylphenyl)-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2ccc(N3CCNCC3)c(F)c2)CC1
InChIInChI=1S/C14H20FN3OS/c15-13-11-12(17-7-9-20(19)10-8-17)1-2-14(13)18-5-3-16-4-6-18/h1-2,11,16H,3-10H2
InChIKeyRTEMQBAXVMVUJX-UHFFFAOYSA-N
MW297.40 g/mol
LogP0.80
Rot. Bonds2

About 4-(3-fluoro-4-piperazin-1-ylphenyl)-1,4-thiazinane 1-oxide

4-(3-fluoro-4-piperazin-1-ylphenyl)-1,4-thiazinane 1-oxide (PubChem CID 135346960) has the molecular formula C14H20FN3OS and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-(3-fluoro-4-piperazin-1-ylphenyl)-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-(3-fluoro-4-piperazin-1-ylphenyl)-1,4-thiazinane 1-oxide
PubChem CID135346960
Molecular FormulaC14H20FN3OS
Molecular Weight297.40 g/mol
Exact Mass297.13
IUPAC Name4-(3-fluoro-4-piperazin-1-ylphenyl)-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2ccc(N3CCNCC3)c(F)c2)CC1
InChIInChI=1S/C14H20FN3OS/c15-13-11-12(17-7-9-20(19)10-8-17)1-2-14(13)18-5-3-16-4-6-18/h1-2,11,16H,3-10H2
InChIKeyRTEMQBAXVMVUJX-UHFFFAOYSA-N
XLogP0.80
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-difluorophenyl)piperazine
CID 2783122
1-(3-fluoro-4-piperazin-1-ylphenyl)imidazolidin-2-one
CID 20785321
1-(4-chloro-2-fluorophenyl)piperazine
CID 2783123
3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 20785452
3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 22943616
2-(3-fluoro-4-piperazin-1-ylphenyl)oxazinane
CID 142959102
1-(2,4-difluorophenyl)piperazine;pyrrolidine
CID 143374840
2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarbothioamide
CID 113295859
1-(3-fluoro-4-methylsulfonylphenyl)piperazine
CID 69037581
1-(2-fluoro-4-methylsulfinylphenyl)piperazine
CID 135346718
2-(3-fluoro-4-piperazin-1-ylphenyl)acetaldehyde
CID 87765798
(3-fluoro-4-piperazin-1-ylphenyl)-methylsulfanium
CID 142440447

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-piperazin-1-ylphenyl)-1,4-thiazinane 1-oxide?
The IUPAC name of 4-(3-fluoro-4-piperazin-1-ylphenyl)-1,4-thiazinane 1-oxide (CID 135346960) is 4-(3-fluoro-4-piperazin-1-ylphenyl)-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-(3-fluoro-4-piperazin-1-ylphenyl)-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-(3-fluoro-4-piperazin-1-ylphenyl)-1,4-thiazinane 1-oxide is O=S1CCN(c2ccc(N3CCNCC3)c(F)c2)CC1.
What is the InChIKey of 4-(3-fluoro-4-piperazin-1-ylphenyl)-1,4-thiazinane 1-oxide?
The InChIKey is RTEMQBAXVMVUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3OS/c15-13-11-12(17-7-9-20(19)10-8-17)1-2-14(13)18-5-3-16-4-6-18/h1-2,11,16H,3-10H2.
What are the key properties of 4-(3-fluoro-4-piperazin-1-ylphenyl)-1,4-thiazinane 1-oxide?
4-(3-fluoro-4-piperazin-1-ylphenyl)-1,4-thiazinane 1-oxide has a molecular weight of 297.40 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-piperazin-1-ylphenyl)-1,4-thiazinane 1-oxide is sourced from PubChem (CID 135346960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).