N-[[3-fluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-1-amine

C14H21FN2OS — CID 106532578

IUPACN-[[3-fluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)cc(N2CCS(=O)CC2)c1
InChIInChI=1S/C14H21FN2OS/c1-2-3-16-11-12-8-13(15)10-14(9-12)17-4-6-19(18)7-5-17/h8-10,16H,2-7,11H2,1H3
InChIKeyWJMNMPFUYXYSND-UHFFFAOYSA-N
MW284.40 g/mol
LogP1.89
Rot. Bonds5

About N-[[3-fluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-1-amine

N-[[3-fluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-1-amine (PubChem CID 106532578) has the molecular formula C14H21FN2OS and a molecular weight of 284.40 g/mol. Its IUPAC name is N-[[3-fluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-fluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-1-amine
PubChem CID106532578
Molecular FormulaC14H21FN2OS
Molecular Weight284.40 g/mol
Exact Mass284.14
IUPAC NameN-[[3-fluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)cc(N2CCS(=O)CC2)c1
InChIInChI=1S/C14H21FN2OS/c1-2-3-16-11-12-8-13(15)10-14(9-12)17-4-6-19(18)7-5-17/h8-10,16H,2-7,11H2,1H3
InChIKeyWJMNMPFUYXYSND-UHFFFAOYSA-N
XLogP1.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(2,6-dimethylmorpholin-4-yl)-5-fluorophenyl]methyl]propan-1-amine
CID 106532067
N-[[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]propan-1-amine
CID 106532892
N-[[3-(2-ethylmorpholin-4-yl)-5-fluorophenyl]methyl]propan-1-amine
CID 106532257
N-[[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-fluorophenyl]methyl]propan-1-amine
CID 106532857
N-[[5-chloro-6-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]propan-1-amine
CID 62293345
N-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]ethanamine
CID 54977464
N-[[3-(8-azaspiro[4.5]decan-8-yl)-5-fluorophenyl]methyl]ethanamine
CID 106532441
N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine
CID 43248382
N-[[3-(3,3-dimethylpyrrolidin-1-yl)-5-fluorophenyl]methyl]ethanamine
CID 106532936
1-[4-[3-fluoro-5-(methylaminomethyl)phenyl]piperazin-1-yl]ethanone
CID 106530754
1-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-methylmethanamine
CID 106530804
N-[[3-fluoro-5-(3-methoxypiperidin-1-yl)phenyl]methyl]ethanamine
CID 106533080

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-fluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-1-amine (CID 106532578) is N-[[3-fluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-fluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-fluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-1-amine is CCCNCc1cc(F)cc(N2CCS(=O)CC2)c1.
What is the InChIKey of N-[[3-fluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-1-amine?
The InChIKey is WJMNMPFUYXYSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2OS/c1-2-3-16-11-12-8-13(15)10-14(9-12)17-4-6-19(18)7-5-17/h8-10,16H,2-7,11H2,1H3.
What are the key properties of N-[[3-fluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-1-amine?
N-[[3-fluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-1-amine has a molecular weight of 284.40 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 106532578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).