3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine

C17H24FN3O3S — CID 123393712

IUPAC3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(c2cc(N)ccc2F)CS(=O)(=O)C(C)(C2CCOCC2)C(N)=N1
InChIInChI=1S/C17H24FN3O3S/c1-16(13-9-12(19)3-4-14(13)18)10-25(22,23)17(2,15(20)21-16)11-5-7-24-8-6-11/h3-4,9,11H,5-8,10,19H2,1-2H3,(H2,20,21)
InChIKeyZIZKAYFYVRHAAE-UHFFFAOYSA-N
MW369.46 g/mol
LogP1.59
Rot. Bonds2

About 3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine

3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 123393712) has the molecular formula C17H24FN3O3S and a molecular weight of 369.46 g/mol. Its IUPAC name is 3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID123393712
Molecular FormulaC17H24FN3O3S
Molecular Weight369.46 g/mol
Exact Mass369.15
IUPAC Name3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(c2cc(N)ccc2F)CS(=O)(=O)C(C)(C2CCOCC2)C(N)=N1
InChIInChI=1S/C17H24FN3O3S/c1-16(13-9-12(19)3-4-14(13)18)10-25(22,23)17(2,15(20)21-16)11-5-7-24-8-6-11/h3-4,9,11H,5-8,10,19H2,1-2H3,(H2,20,21)
InChIKeyZIZKAYFYVRHAAE-UHFFFAOYSA-N
XLogP1.59
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,6S)-3-(5-amino-2-fluorophenyl)-6-(cyclopropylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095196
2-[3-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone
CID 158480383
(3R,6S)-3-(5-bromo-2-fluoro-3-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 118568423
(2R,5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine
CID 126634136
(5R)-5-(5-amino-2-fluorophenyl)-2-ethyl-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine
CID 89095033
N-[3-[(3R,6S)-5-amino-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 89095060
N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2-cyclopropylacetamide
CID 90289753
3-[5-[2-(4-chlorophenyl)ethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135125899
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3-methyloxetan-3-yl)ethanone
CID 149347021
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(1,2-oxazol-5-yl)ethanone
CID 159205333
(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
CID 159196026
(3R,6S)-6-cyclopropyl-6-(fluoromethyl)-3-[2-fluoro-5-(1,7-naphthyridin-8-ylamino)phenyl]-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 129050391

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of 3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 123393712) is 3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for 3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for 3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine is CC1(c2cc(N)ccc2F)CS(=O)(=O)C(C)(C2CCOCC2)C(N)=N1.
What is the InChIKey of 3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is ZIZKAYFYVRHAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O3S/c1-16(13-9-12(19)3-4-14(13)18)10-25(22,23)17(2,15(20)21-16)11-5-7-24-8-6-11/h3-4,9,11H,5-8,10,19H2,1-2H3,(H2,20,21).
What are the key properties of 3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine?
3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 369.46 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 123393712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).