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

C17H24FN3O3S — CID 89095194

IUPAC(3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(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)/t16-,17-/m0/s1
InChIKeyZIZKAYFYVRHAAE-IRXDYDNUSA-N
MW369.46 g/mol
LogP1.59
Rot. Bonds2

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

(3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 89095194) has the molecular formula C17H24FN3O3S and a molecular weight of 369.46 g/mol. Its IUPAC name is (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID89095194
Molecular FormulaC17H24FN3O3S
Molecular Weight369.46 g/mol
Exact Mass369.15
IUPAC Name(3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(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)/t16-,17-/m0/s1
InChIKeyZIZKAYFYVRHAAE-IRXDYDNUSA-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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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-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 (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 89095194) is (3R,6S)-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 (3R,6S)-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 (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine is C[C@@]1(c2cc(N)ccc2F)CS(=O)(=O)[C@@](C)(C2CCOCC2)C(N)=N1.
What is the InChIKey of (3R,6S)-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-IRXDYDNUSA-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)/t16-,17-/m0/s1.
What are the key properties of (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R,6S)-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 (3R,6S)-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 89095194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).