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

C15H22FN3O2S — CID 89095212

IUPAC(3R,6R)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-propan-2-yl-2H-1,4-thiazin-5-amine
SMILESCC(C)[C@]1(C)C(N)=N[C@](C)(c2cc(N)ccc2F)CS1(=O)=O
InChIInChI=1S/C15H22FN3O2S/c1-9(2)15(4)13(18)19-14(3,8-22(15,20)21)11-7-10(17)5-6-12(11)16/h5-7,9H,8,17H2,1-4H3,(H2,18,19)/t14-,15+/m0/s1
InChIKeyASLNFVWKKHRNQF-LSDHHAIUSA-N
MW327.43 g/mol
LogP1.82
Rot. Bonds2

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

(3R,6R)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-propan-2-yl-2H-1,4-thiazin-5-amine (PubChem CID 89095212) has the molecular formula C15H22FN3O2S and a molecular weight of 327.43 g/mol. Its IUPAC name is (3R,6R)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-propan-2-yl-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R,6R)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-propan-2-yl-2H-1,4-thiazin-5-amine
PubChem CID89095212
Molecular FormulaC15H22FN3O2S
Molecular Weight327.43 g/mol
Exact Mass327.14
IUPAC Name(3R,6R)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-propan-2-yl-2H-1,4-thiazin-5-amine
SMILESCC(C)[C@]1(C)C(N)=N[C@](C)(c2cc(N)ccc2F)CS1(=O)=O
InChIInChI=1S/C15H22FN3O2S/c1-9(2)15(4)13(18)19-14(3,8-22(15,20)21)11-7-10(17)5-6-12(11)16/h5-7,9H,8,17H2,1-4H3,(H2,18,19)/t14-,15+/m0/s1
InChIKeyASLNFVWKKHRNQF-LSDHHAIUSA-N
XLogP1.82
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.82
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-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]-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
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
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]acetamide
CID 66563059
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

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-propan-2-yl-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R,6R)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-propan-2-yl-2H-1,4-thiazin-5-amine (CID 89095212) is (3R,6R)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-propan-2-yl-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R,6R)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-propan-2-yl-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R,6R)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-propan-2-yl-2H-1,4-thiazin-5-amine is CC(C)[C@]1(C)C(N)=N[C@](C)(c2cc(N)ccc2F)CS1(=O)=O.
What is the InChIKey of (3R,6R)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-propan-2-yl-2H-1,4-thiazin-5-amine?
The InChIKey is ASLNFVWKKHRNQF-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H22FN3O2S/c1-9(2)15(4)13(18)19-14(3,8-22(15,20)21)11-7-10(17)5-6-12(11)16/h5-7,9H,8,17H2,1-4H3,(H2,18,19)/t14-,15+/m0/s1.
What are the key properties of (3R,6R)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-propan-2-yl-2H-1,4-thiazin-5-amine?
(3R,6R)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-propan-2-yl-2H-1,4-thiazin-5-amine has a molecular weight of 327.43 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-propan-2-yl-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 89095212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).