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

C16H22FN3O2S — CID 89095224

IUPAC(3R,6S)-3-(5-amino-2-fluorophenyl)-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2cc(N)ccc2F)CS(=O)(=O)[C@@](C)(C2CCC2)C(N)=N1
InChIInChI=1S/C16H22FN3O2S/c1-15(12-8-11(18)6-7-13(12)17)9-23(21,22)16(2,14(19)20-15)10-4-3-5-10/h6-8,10H,3-5,9,18H2,1-2H3,(H2,19,20)/t15-,16-/m0/s1
InChIKeyUTUTUBQKAQZPDF-HOTGVXAUSA-N
MW339.44 g/mol
LogP1.97
Rot. Bonds2

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

(3R,6S)-3-(5-amino-2-fluorophenyl)-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 89095224) has the molecular formula C16H22FN3O2S and a molecular weight of 339.44 g/mol. Its IUPAC name is (3R,6S)-3-(5-amino-2-fluorophenyl)-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R,6S)-3-(5-amino-2-fluorophenyl)-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID89095224
Molecular FormulaC16H22FN3O2S
Molecular Weight339.44 g/mol
Exact Mass339.14
IUPAC Name(3R,6S)-3-(5-amino-2-fluorophenyl)-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2cc(N)ccc2F)CS(=O)(=O)[C@@](C)(C2CCC2)C(N)=N1
InChIInChI=1S/C16H22FN3O2S/c1-15(12-8-11(18)6-7-13(12)17)9-23(21,22)16(2,14(19)20-15)10-4-3-5-10/h6-8,10H,3-5,9,18H2,1-2H3,(H2,19,20)/t15-,16-/m0/s1
InChIKeyUTUTUBQKAQZPDF-HOTGVXAUSA-N
XLogP1.97
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.97
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]cyclobutanecarboxamide
CID 66562866
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2,2-difluorocyclobutane-1-carboxamide
CID 66562959
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-fluorophenyl]cyclopropanecarboxamide
CID 89094885
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]cyclobutanecarboxamide
CID 89094965
US9499502, Table A: Entry 50
CID 89095194
US9181236, Table A, 16
CID 89419819
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]acetamide
CID 66562865
US9499502, Table A: Entry 2
CID 86715778
(2S,3R)-3-(5-amino-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 86715887
US9499502, Table A: Entry 60
CID 89095147
US9499502, Table A: Entry 11
CID 89095185

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-(5-amino-2-fluorophenyl)-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R,6S)-3-(5-amino-2-fluorophenyl)-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 89095224) is (3R,6S)-3-(5-amino-2-fluorophenyl)-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R,6S)-3-(5-amino-2-fluorophenyl)-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R,6S)-3-(5-amino-2-fluorophenyl)-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is C[C@@]1(c2cc(N)ccc2F)CS(=O)(=O)[C@@](C)(C2CCC2)C(N)=N1.
What is the InChIKey of (3R,6S)-3-(5-amino-2-fluorophenyl)-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is UTUTUBQKAQZPDF-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H22FN3O2S/c1-15(12-8-11(18)6-7-13(12)17)9-23(21,22)16(2,14(19)20-15)10-4-3-5-10/h6-8,10H,3-5,9,18H2,1-2H3,(H2,19,20)/t15-,16-/m0/s1.
What are the key properties of (3R,6S)-3-(5-amino-2-fluorophenyl)-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R,6S)-3-(5-amino-2-fluorophenyl)-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 339.44 g/mol, XLogP of 1.97, 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)-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 89095224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).