2-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-1-(5-methylpyrazin-2-yl)ethanone

C28H25FN4O3S — CID 161113943

IUPAC2-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-1-(5-methylpyrazin-2-yl)ethanone
SMILESCc1cnc(C(=O)Cc2ccc3c(c2)[C@@]2(CCSC(N)=N2)c2cc(C4=CCOCC4)cc(F)c2O3)cn1
InChIInChI=1S/C28H25FN4O3S/c1-16-14-32-23(15-31-16)24(34)11-17-2-3-25-20(10-17)28(6-9-37-27(30)33-28)21-12-19(13-22(29)26(21)36-25)18-4-7-35-8-5-18/h2-4,10,12-15H,5-9,11H2,1H3,(H2,30,33)/t28-/m0/s1
InChIKeyNMAWKWAWCJKEIS-NDEPHWFRSA-N
MW516.60 g/mol
LogP4.95
Rot. Bonds4

About 2-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-1-(5-methylpyrazin-2-yl)ethanone

2-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-1-(5-methylpyrazin-2-yl)ethanone (PubChem CID 161113943) has the molecular formula C28H25FN4O3S and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-1-(5-methylpyrazin-2-yl)ethanone.

Molecular Properties

Compound Name2-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-1-(5-methylpyrazin-2-yl)ethanone
PubChem CID161113943
Molecular FormulaC28H25FN4O3S
Molecular Weight516.60 g/mol
Exact Mass516.16
IUPAC Name2-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-1-(5-methylpyrazin-2-yl)ethanone
SMILESCc1cnc(C(=O)Cc2ccc3c(c2)[C@@]2(CCSC(N)=N2)c2cc(C4=CCOCC4)cc(F)c2O3)cn1
InChIInChI=1S/C28H25FN4O3S/c1-16-14-32-23(15-31-16)24(34)11-17-2-3-25-20(10-17)28(6-9-37-27(30)33-28)21-12-19(13-22(29)26(21)36-25)18-4-7-35-8-5-18/h2-4,10,12-15H,5-9,11H2,1H3,(H2,30,33)/t28-/m0/s1
InChIKeyNMAWKWAWCJKEIS-NDEPHWFRSA-N
XLogP4.95
TPSA99.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-1-(5-methylpyrazin-2-yl)ethanone with MolForge

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Related Compounds

N-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide
CID 89462032
2-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone
CID 160554304
N-[(6S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide
CID 71542230
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-[(8R)-6-amino-8-methyl-5-thia-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone
CID 158190731
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
N-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide
CID 71542622
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
N-[(4S)-2-amino-5'-fluoro-7'-methoxyspiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide
CID 71542790
N-[2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-fluoropyridine-2-carboxamide
CID 78105036
(4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine
CID 74221575
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(4,5-dimethylfuran-2-yl)ethanone
CID 159811650

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-1-(5-methylpyrazin-2-yl)ethanone?
The IUPAC name of 2-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-1-(5-methylpyrazin-2-yl)ethanone (CID 161113943) is 2-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-1-(5-methylpyrazin-2-yl)ethanone.
What is the SMILES notation for 2-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-1-(5-methylpyrazin-2-yl)ethanone?
The canonical SMILES for 2-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-1-(5-methylpyrazin-2-yl)ethanone is Cc1cnc(C(=O)Cc2ccc3c(c2)[C@@]2(CCSC(N)=N2)c2cc(C4=CCOCC4)cc(F)c2O3)cn1.
What is the InChIKey of 2-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-1-(5-methylpyrazin-2-yl)ethanone?
The InChIKey is NMAWKWAWCJKEIS-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H25FN4O3S/c1-16-14-32-23(15-31-16)24(34)11-17-2-3-25-20(10-17)28(6-9-37-27(30)33-28)21-12-19(13-22(29)26(21)36-25)18-4-7-35-8-5-18/h2-4,10,12-15H,5-9,11H2,1H3,(H2,30,33)/t28-/m0/s1.
What are the key properties of 2-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-1-(5-methylpyrazin-2-yl)ethanone?
2-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-1-(5-methylpyrazin-2-yl)ethanone has a molecular weight of 516.60 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-1-(5-methylpyrazin-2-yl)ethanone is sourced from PubChem (CID 161113943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).