N-[[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine

C14H21FN2O2S — CID 63072423

IUPACN-[[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(F)ccc1N1CCS(=O)CC1
InChIInChI=1S/C14H21FN2O2S/c1-19-7-4-16-11-12-10-13(15)2-3-14(12)17-5-8-20(18)9-6-17/h2-3,10,16H,4-9,11H2,1H3
InChIKeyXTROFFJWLNSRQL-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.13
Rot. Bonds6

About N-[[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine

N-[[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 63072423) has the molecular formula C14H21FN2O2S and a molecular weight of 300.40 g/mol. Its IUPAC name is N-[[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine
PubChem CID63072423
Molecular FormulaC14H21FN2O2S
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC NameN-[[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(F)ccc1N1CCS(=O)CC1
InChIInChI=1S/C14H21FN2O2S/c1-19-7-4-16-11-12-10-13(15)2-3-14(12)17-5-8-20(18)9-6-17/h2-3,10,16H,4-9,11H2,1H3
InChIKeyXTROFFJWLNSRQL-UHFFFAOYSA-N
XLogP1.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine
CID 114849440
N-[[4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine
CID 63072055
N-[[5-fluoro-2-(3-methylpyrazol-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 63070206
N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 63071718
N-[(5-fluoro-2-imidazol-1-ylphenyl)methyl]-2-methoxyethanamine
CID 63070560
N-[[4-(azocan-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine
CID 63060536
5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzonitrile
CID 63667343
1-[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanone
CID 54976767
(1R)-1-[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanamine
CID 63368739
N-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107696982
N-[(3-fluoro-4-thiomorpholin-4-ylphenyl)methyl]-2-methoxyethanamine
CID 63058750
N-[[5-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107696997

Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine (CID 63072423) is N-[[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine is COCCNCc1cc(F)ccc1N1CCS(=O)CC1.
What is the InChIKey of N-[[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is XTROFFJWLNSRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2S/c1-19-7-4-16-11-12-10-13(15)2-3-14(12)17-5-8-20(18)9-6-17/h2-3,10,16H,4-9,11H2,1H3.
What are the key properties of N-[[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine?
N-[[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 300.40 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63072423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).