2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[1-(difluoromethyl)pyrazol-3-yl]ethanone

C19H21F3N4O3S — CID 158281345

IUPAC2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[1-(difluoromethyl)pyrazol-3-yl]ethanone
SMILESCC1(C)C(N)=N[C@](C)(c2cc(CC(=O)c3ccn(C(F)F)n3)ccc2F)CS1(=O)=O
InChIInChI=1S/C19H21F3N4O3S/c1-18(2)16(23)24-19(3,10-30(18,28)29)12-8-11(4-5-13(12)20)9-15(27)14-6-7-26(25-14)17(21)22/h4-8,17H,9-10H2,1-3H3,(H2,23,24)/t19-/m0/s1
InChIKeyGKGBJACOVJTRPP-IBGZPJMESA-N
MW442.46 g/mol
LogP2.62
Rot. Bonds5

About 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[1-(difluoromethyl)pyrazol-3-yl]ethanone

2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[1-(difluoromethyl)pyrazol-3-yl]ethanone (PubChem CID 158281345) has the molecular formula C19H21F3N4O3S and a molecular weight of 442.46 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-fluorophenyl]-1-[1-(difluoromethyl)pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[1-(difluoromethyl)pyrazol-3-yl]ethanone
PubChem CID158281345
Molecular FormulaC19H21F3N4O3S
Molecular Weight442.46 g/mol
Exact Mass442.13
IUPAC Name2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[1-(difluoromethyl)pyrazol-3-yl]ethanone
SMILESCC1(C)C(N)=N[C@](C)(c2cc(CC(=O)c3ccn(C(F)F)n3)ccc2F)CS1(=O)=O
InChIInChI=1S/C19H21F3N4O3S/c1-18(2)16(23)24-19(3,10-30(18,28)29)12-8-11(4-5-13(12)20)9-15(27)14-6-7-26(25-14)17(21)22/h4-8,17H,9-10H2,1-3H3,(H2,23,24)/t19-/m0/s1
InChIKeyGKGBJACOVJTRPP-IBGZPJMESA-N
XLogP2.62
TPSA107.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[(4R)-2-amino-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[1-(difluoromethyl)pyrazol-3-yl]ethanone
CID 58304240
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
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)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3-methyloxetan-3-yl)ethanone
CID 149347021
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,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-[(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
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,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-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone
CID 158401285
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

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-fluorophenyl]-1-[1-(difluoromethyl)pyrazol-3-yl]ethanone?
The IUPAC name of 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[1-(difluoromethyl)pyrazol-3-yl]ethanone (CID 158281345) is 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[1-(difluoromethyl)pyrazol-3-yl]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-fluorophenyl]-1-[1-(difluoromethyl)pyrazol-3-yl]ethanone?
The canonical SMILES for 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[1-(difluoromethyl)pyrazol-3-yl]ethanone is CC1(C)C(N)=N[C@](C)(c2cc(CC(=O)c3ccn(C(F)F)n3)ccc2F)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-fluorophenyl]-1-[1-(difluoromethyl)pyrazol-3-yl]ethanone?
The InChIKey is GKGBJACOVJTRPP-IBGZPJMESA-N. The full InChI is InChI=1S/C19H21F3N4O3S/c1-18(2)16(23)24-19(3,10-30(18,28)29)12-8-11(4-5-13(12)20)9-15(27)14-6-7-26(25-14)17(21)22/h4-8,17H,9-10H2,1-3H3,(H2,23,24)/t19-/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-fluorophenyl]-1-[1-(difluoromethyl)pyrazol-3-yl]ethanone?
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[1-(difluoromethyl)pyrazol-3-yl]ethanone has a molecular weight of 442.46 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-fluorophenyl]-1-[1-(difluoromethyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 158281345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).