2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3,5-dimethoxypyrazin-2-yl)ethanone

C21H24F2N4O5S — CID 158560160

IUPAC2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3,5-dimethoxypyrazin-2-yl)ethanone
SMILESCOc1cnc(C(=O)Cc2ccc(F)c([C@]3(CF)CS(=O)(=O)C(C)(C)C(N)=N3)c2)c(OC)n1
InChIInChI=1S/C21H24F2N4O5S/c1-20(2)19(24)27-21(10-22,11-33(20,29)30)13-7-12(5-6-14(13)23)8-15(28)17-18(32-4)26-16(31-3)9-25-17/h5-7,9H,8,10-11H2,1-4H3,(H2,24,27)/t21-/m0/s1
InChIKeyHQTYXDOUXJOGLP-NRFANRHFSA-N
MW482.51 g/mol
LogP1.79
Rot. Bonds7

About 2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3,5-dimethoxypyrazin-2-yl)ethanone

2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3,5-dimethoxypyrazin-2-yl)ethanone (PubChem CID 158560160) has the molecular formula C21H24F2N4O5S and a molecular weight of 482.51 g/mol. Its IUPAC name is 2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3,5-dimethoxypyrazin-2-yl)ethanone.

Molecular Properties

Compound Name2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3,5-dimethoxypyrazin-2-yl)ethanone
PubChem CID158560160
Molecular FormulaC21H24F2N4O5S
Molecular Weight482.51 g/mol
Exact Mass482.14
IUPAC Name2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3,5-dimethoxypyrazin-2-yl)ethanone
SMILESCOc1cnc(C(=O)Cc2ccc(F)c([C@]3(CF)CS(=O)(=O)C(C)(C)C(N)=N3)c2)c(OC)n1
InChIInChI=1S/C21H24F2N4O5S/c1-20(2)19(24)27-21(10-22,11-33(20,29)30)13-7-12(5-6-14(13)23)8-15(28)17-18(32-4)26-16(31-3)9-25-17/h5-7,9H,8,10-11H2,1-4H3,(H2,24,27)/t21-/m0/s1
InChIKeyHQTYXDOUXJOGLP-NRFANRHFSA-N
XLogP1.79
TPSA133.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3,5-dimethoxypyrazin-2-yl)ethanone with MolForge

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Related Compounds

2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone
CID 158217984
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-[(6S)-8-amino-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone
CID 161049480
2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone
CID 159424151
(3R)-3-(5-bromo-2-fluorophenyl)-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 86728107
2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone
CID 58118847
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)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 147578324
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
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
(3S)-3-(fluoromethyl)-3-(2-fluorophenyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 86728108
2-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(5-methoxy-3-methyl-2-pyridinyl)ethanone
CID 161082093

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3,5-dimethoxypyrazin-2-yl)ethanone?
The IUPAC name of 2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3,5-dimethoxypyrazin-2-yl)ethanone (CID 158560160) is 2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3,5-dimethoxypyrazin-2-yl)ethanone.
What is the SMILES notation for 2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3,5-dimethoxypyrazin-2-yl)ethanone?
The canonical SMILES for 2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3,5-dimethoxypyrazin-2-yl)ethanone is COc1cnc(C(=O)Cc2ccc(F)c([C@]3(CF)CS(=O)(=O)C(C)(C)C(N)=N3)c2)c(OC)n1.
What is the InChIKey of 2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3,5-dimethoxypyrazin-2-yl)ethanone?
The InChIKey is HQTYXDOUXJOGLP-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24F2N4O5S/c1-20(2)19(24)27-21(10-22,11-33(20,29)30)13-7-12(5-6-14(13)23)8-15(28)17-18(32-4)26-16(31-3)9-25-17/h5-7,9H,8,10-11H2,1-4H3,(H2,24,27)/t21-/m0/s1.
What are the key properties of 2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3,5-dimethoxypyrazin-2-yl)ethanone?
2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3,5-dimethoxypyrazin-2-yl)ethanone has a molecular weight of 482.51 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3,5-dimethoxypyrazin-2-yl)ethanone is sourced from PubChem (CID 158560160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).