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

C14H17F4N3O2S — CID 89095222

IUPAC(3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine
SMILESC[C@]1(CC(F)(F)F)C(N)=N[C@](C)(c2cc(N)ccc2F)CS1(=O)=O
InChIInChI=1S/C14H17F4N3O2S/c1-12(9-5-8(19)3-4-10(9)15)7-24(22,23)13(2,11(20)21-12)6-14(16,17)18/h3-5H,6-7,19H2,1-2H3,(H2,20,21)/t12-,13-/m0/s1
InChIKeyAEVCDHUWLDCDCO-STQMWFEESA-N
MW367.37 g/mol
LogP2.12
Rot. Bonds2

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

(3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine (PubChem CID 89095222) has the molecular formula C14H17F4N3O2S and a molecular weight of 367.37 g/mol. Its IUPAC name is (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine
PubChem CID89095222
Molecular FormulaC14H17F4N3O2S
Molecular Weight367.37 g/mol
Exact Mass367.10
IUPAC Name(3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine
SMILESC[C@]1(CC(F)(F)F)C(N)=N[C@](C)(c2cc(N)ccc2F)CS1(=O)=O
InChIInChI=1S/C14H17F4N3O2S/c1-12(9-5-8(19)3-4-10(9)15)7-24(22,23)13(2,11(20)21-12)6-14(16,17)18/h3-5H,6-7,19H2,1-2H3,(H2,20,21)/t12-,13-/m0/s1
InChIKeyAEVCDHUWLDCDCO-STQMWFEESA-N
XLogP2.12
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2,2-difluoropropanamide
CID 66562863
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2,2-difluoroacetamide
CID 66562958
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]propanamide
CID 89094874
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-3,3,3-trifluoropropanamide
CID 89094946
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-2,2-difluoroacetamide
CID 89094947
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]propanamide
CID 89094948
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-2,2-difluoropropanamide
CID 89094951
US9499502, Table A: Entry 66
CID 89095137
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide
CID 89095159
US9499502, Table A: Entry 50
CID 89095194
(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine
CID 89095402
US9181236, Table A, 16
CID 89419819

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine (CID 89095222) is (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine is C[C@]1(CC(F)(F)F)C(N)=N[C@](C)(c2cc(N)ccc2F)CS1(=O)=O.
What is the InChIKey of (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine?
The InChIKey is AEVCDHUWLDCDCO-STQMWFEESA-N. The full InChI is InChI=1S/C14H17F4N3O2S/c1-12(9-5-8(19)3-4-10(9)15)7-24(22,23)13(2,11(20)21-12)6-14(16,17)18/h3-5H,6-7,19H2,1-2H3,(H2,20,21)/t12-,13-/m0/s1.
What are the key properties of (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine?
(3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine has a molecular weight of 367.37 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 89095222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).