2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone

C21H20F5N3O3S — CID 159584596

IUPAC2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCC1(C)C(N)=N[C@](C)(c2cc(CC(=O)c3ccc(C(F)(F)F)cn3)cc(F)c2F)CS1(=O)=O
InChIInChI=1S/C21H20F5N3O3S/c1-19(2)18(27)29-20(3,10-33(19,31)32)13-6-11(7-14(22)17(13)23)8-16(30)15-5-4-12(9-28-15)21(24,25)26/h4-7,9H,8,10H2,1-3H3,(H2,27,29)/t20-/m0/s1
InChIKeyMJLLCJMXKBCCKE-FQEVSTJZSA-N
MW489.47 g/mol
LogP3.58
Rot. Bonds4

About 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone

2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 159584596) has the molecular formula C21H20F5N3O3S and a molecular weight of 489.47 g/mol. Its IUPAC name is 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID159584596
Molecular FormulaC21H20F5N3O3S
Molecular Weight489.47 g/mol
Exact Mass489.11
IUPAC Name2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCC1(C)C(N)=N[C@](C)(c2cc(CC(=O)c3ccc(C(F)(F)F)cn3)cc(F)c2F)CS1(=O)=O
InChIInChI=1S/C21H20F5N3O3S/c1-19(2)18(27)29-20(3,10-33(19,31)32)13-6-11(7-14(22)17(13)23)8-16(30)15-5-4-12(9-28-15)21(24,25)26/h4-7,9H,8,10H2,1-3H3,(H2,27,29)/t20-/m0/s1
InChIKeyMJLLCJMXKBCCKE-FQEVSTJZSA-N
XLogP3.58
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-chloro-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 89095031
1-[2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]acetyl]cyclopropane-1-carbonitrile
CID 146802556
2-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone
CID 161444056
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3-fluoro-5-methyl-2-pyridinyl)ethanone
CID 147397001
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
2-[3-[(3R,6R)-5-amino-6-(cyclopropylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 162057849
2-[3-[5-amino-3-(difluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone
CID 158136189
2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(4-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158644177
N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 89419853
2-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
CID 153235513
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
The IUPAC name of 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone (CID 159584596) is 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone is CC1(C)C(N)=N[C@](C)(c2cc(CC(=O)c3ccc(C(F)(F)F)cn3)cc(F)c2F)CS1(=O)=O.
What is the InChIKey of 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is MJLLCJMXKBCCKE-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20F5N3O3S/c1-19(2)18(27)29-20(3,10-33(19,31)32)13-6-11(7-14(22)17(13)23)8-16(30)15-5-4-12(9-28-15)21(24,25)26/h4-7,9H,8,10H2,1-3H3,(H2,27,29)/t20-/m0/s1.
What are the key properties of 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 489.47 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 159584596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).