N-[[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-2-amine

C15H23FN2O2S — CID 102884919

IUPACN-[[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(N2CCS(=O)(=O)CC2C)c(F)c1
InChIInChI=1S/C15H23FN2O2S/c1-11(2)17-9-13-4-5-15(14(16)8-13)18-6-7-21(19,20)10-12(18)3/h4-5,8,11-12,17H,6-7,9-10H2,1-3H3
InChIKeyRPPSADBGTOWQMZ-UHFFFAOYSA-N
MW314.43 g/mol
LogP1.95
Rot. Bonds4

About N-[[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-2-amine

N-[[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-2-amine (PubChem CID 102884919) has the molecular formula C15H23FN2O2S and a molecular weight of 314.43 g/mol. Its IUPAC name is N-[[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-2-amine
PubChem CID102884919
Molecular FormulaC15H23FN2O2S
Molecular Weight314.43 g/mol
Exact Mass314.15
IUPAC NameN-[[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(N2CCS(=O)(=O)CC2C)c(F)c1
InChIInChI=1S/C15H23FN2O2S/c1-11(2)17-9-13-4-5-15(14(16)8-13)18-6-7-21(19,20)10-12(18)3/h4-5,8,11-12,17H,6-7,9-10H2,1-3H3
InChIKeyRPPSADBGTOWQMZ-UHFFFAOYSA-N
XLogP1.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-2-amine with MolForge

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Related Compounds

(1S)-1-[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanol
CID 102884592
N-[[3-fluoro-4-(3-methylmorpholin-4-yl)phenyl]methyl]propan-2-amine
CID 43542420
N-[[4-bromo-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-2-amine
CID 102884920
N-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine
CID 43280276
N-[[4-(2-ethylpyrrolidin-1-yl)-3-fluorophenyl]methyl]propan-2-amine
CID 54885787
4-[2-(bromomethyl)-4-fluorophenyl]-3-methyl-1,4-thiazinane 1,1-dioxide
CID 107085438
N-[[3-fluoro-4-(2-propylpiperidin-1-yl)phenyl]methyl]propan-2-amine
CID 83045538
N-[[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 63058827
N-[2-fluoro-4-[(propan-2-ylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648979
N-[[4-(2,3-dihydroindol-1-yl)-3-fluorophenyl]methyl]propan-2-amine
CID 43281003
[5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanol
CID 102884600
5-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid
CID 102884312

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-2-amine (CID 102884919) is N-[[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(N2CCS(=O)(=O)CC2C)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-2-amine?
The InChIKey is RPPSADBGTOWQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O2S/c1-11(2)17-9-13-4-5-15(14(16)8-13)18-6-7-21(19,20)10-12(18)3/h4-5,8,11-12,17H,6-7,9-10H2,1-3H3.
What are the key properties of N-[[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-2-amine?
N-[[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-2-amine has a molecular weight of 314.43 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 102884919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).