2-[3-(4-amino-2-methyl-1,3-benzothiazin-2-yl)-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone

C22H19FN4OS — CID 158769551

IUPAC2-[3-(4-amino-2-methyl-1,3-benzothiazin-2-yl)-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone
SMILESCc1cnc(C(=O)Cc2ccc(F)c(C3(C)N=C(N)c4ccccc4S3)c2)cn1
InChIInChI=1S/C22H19FN4OS/c1-13-11-26-18(12-25-13)19(28)10-14-7-8-17(23)16(9-14)22(2)27-21(24)15-5-3-4-6-20(15)29-22/h3-9,11-12H,10H2,1-2H3,(H2,24,27)
InChIKeyIPRQIWODKJICDA-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.03
Rot. Bonds4

About 2-[3-(4-amino-2-methyl-1,3-benzothiazin-2-yl)-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone

2-[3-(4-amino-2-methyl-1,3-benzothiazin-2-yl)-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone (PubChem CID 158769551) has the molecular formula C22H19FN4OS and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[3-(4-amino-2-methyl-1,3-benzothiazin-2-yl)-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone.

Molecular Properties

Compound Name2-[3-(4-amino-2-methyl-1,3-benzothiazin-2-yl)-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone
PubChem CID158769551
Molecular FormulaC22H19FN4OS
Molecular Weight406.49 g/mol
Exact Mass406.13
IUPAC Name2-[3-(4-amino-2-methyl-1,3-benzothiazin-2-yl)-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone
SMILESCc1cnc(C(=O)Cc2ccc(F)c(C3(C)N=C(N)c4ccccc4S3)c2)cn1
InChIInChI=1S/C22H19FN4OS/c1-13-11-26-18(12-25-13)19(28)10-14-7-8-17(23)16(9-14)22(2)27-21(24)15-5-3-4-6-20(15)29-22/h3-9,11-12H,10H2,1-2H3,(H2,24,27)
InChIKeyIPRQIWODKJICDA-UHFFFAOYSA-N
XLogP4.03
TPSA81.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-(4-amino-2-methyl-1,3-benzothiazin-2-yl)-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone with MolForge

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Related Compounds

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-[(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-(2-fluorophenyl)-1-(5-methylpyrazin-2-yl)ethanone
CID 105079151
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158152074
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(3,5-dimethylpyrazol-1-yl)pyrazin-2-yl]ethanone
CID 148697918
2-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 147832641
2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone
CID 153200847
2-(3-methylphenyl)-1-(5-methylpyrazin-2-yl)ethanone
CID 105079337
2-[3-[(5S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 153119064
2-(2,3-dihydro-1H-inden-5-yl)-1-(5-methylpyrazin-2-yl)ethanone
CID 105103657
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethanone;methane
CID 161326096

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-amino-2-methyl-1,3-benzothiazin-2-yl)-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone?
The IUPAC name of 2-[3-(4-amino-2-methyl-1,3-benzothiazin-2-yl)-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone (CID 158769551) is 2-[3-(4-amino-2-methyl-1,3-benzothiazin-2-yl)-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone.
What is the SMILES notation for 2-[3-(4-amino-2-methyl-1,3-benzothiazin-2-yl)-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone?
The canonical SMILES for 2-[3-(4-amino-2-methyl-1,3-benzothiazin-2-yl)-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone is Cc1cnc(C(=O)Cc2ccc(F)c(C3(C)N=C(N)c4ccccc4S3)c2)cn1.
What is the InChIKey of 2-[3-(4-amino-2-methyl-1,3-benzothiazin-2-yl)-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone?
The InChIKey is IPRQIWODKJICDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4OS/c1-13-11-26-18(12-25-13)19(28)10-14-7-8-17(23)16(9-14)22(2)27-21(24)15-5-3-4-6-20(15)29-22/h3-9,11-12H,10H2,1-2H3,(H2,24,27).
What are the key properties of 2-[3-(4-amino-2-methyl-1,3-benzothiazin-2-yl)-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone?
2-[3-(4-amino-2-methyl-1,3-benzothiazin-2-yl)-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone has a molecular weight of 406.49 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-amino-2-methyl-1,3-benzothiazin-2-yl)-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone is sourced from PubChem (CID 158769551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).