1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-6-fluorophenyl]ethanone

C15H21FN2O3S — CID 133433973

IUPAC1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-6-fluorophenyl]ethanone
SMILESCC(=O)c1c(F)cccc1NCCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C15H21FN2O3S/c1-12(19)15-13(16)4-2-5-14(15)17-6-3-7-18-8-10-22(20,21)11-9-18/h2,4-5,17H,3,6-11H2,1H3
InChIKeyXGISIQCPVICGGC-UHFFFAOYSA-N
MW328.41 g/mol
LogP1.56
Rot. Bonds6

About 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-6-fluorophenyl]ethanone

1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-6-fluorophenyl]ethanone (PubChem CID 133433973) has the molecular formula C15H21FN2O3S and a molecular weight of 328.41 g/mol. Its IUPAC name is 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-6-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-6-fluorophenyl]ethanone
PubChem CID133433973
Molecular FormulaC15H21FN2O3S
Molecular Weight328.41 g/mol
Exact Mass328.13
IUPAC Name1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-6-fluorophenyl]ethanone
SMILESCC(=O)c1c(F)cccc1NCCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C15H21FN2O3S/c1-12(19)15-13(16)4-2-5-14(15)17-6-3-7-18-8-10-22(20,21)11-9-18/h2,4-5,17H,3,6-11H2,1H3
InChIKeyXGISIQCPVICGGC-UHFFFAOYSA-N
XLogP1.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-6-(3-morpholin-4-ylpropylamino)benzenecarboximidamide
CID 82253738
1-[2-(2-ethoxyethylamino)-6-fluorophenyl]ethanone
CID 78897897
1-[2-[2-(benzenesulfonyl)ethylamino]-6-fluorophenyl]ethanone
CID 75442202
1-[2-fluoro-6-[2-[4-(hydroxymethyl)phenyl]ethylamino]phenyl]ethanone
CID 133434709
2-fluoro-6-(3-methylsulfonylpropylamino)benzoic acid
CID 79522433
1-[2-(benzylamino)-6-fluorophenyl]ethanone
CID 52521850
2-fluoro-6-(propylamino)benzoic acid
CID 79522268
2-fluoro-6-(3-sulfamoylpropylamino)benzoic acid
CID 79522120
1-[2-(3-tert-butylphenyl)ethyl]-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]urea
CID 167903050
2-[(1,1-dioxothian-4-yl)amino]-6-fluorobenzoic acid
CID 79522831
1-[2-[[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-6-fluorophenyl]ethanone
CID 52566383
5-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid
CID 104683255

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-6-fluorophenyl]ethanone?
The IUPAC name of 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-6-fluorophenyl]ethanone (CID 133433973) is 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-6-fluorophenyl]ethanone.
What is the SMILES notation for 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-6-fluorophenyl]ethanone?
The canonical SMILES for 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-6-fluorophenyl]ethanone is CC(=O)c1c(F)cccc1NCCCN1CCS(=O)(=O)CC1.
What is the InChIKey of 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-6-fluorophenyl]ethanone?
The InChIKey is XGISIQCPVICGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3S/c1-12(19)15-13(16)4-2-5-14(15)17-6-3-7-18-8-10-22(20,21)11-9-18/h2,4-5,17H,3,6-11H2,1H3.
What are the key properties of 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-6-fluorophenyl]ethanone?
1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-6-fluorophenyl]ethanone has a molecular weight of 328.41 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-6-fluorophenyl]ethanone is sourced from PubChem (CID 133433973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).