[(4aR,8aR)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone

C13H18N4O4S — CID 124781958

IUPAC[(4aR,8aR)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone
SMILESCS(=O)(=O)N1CCO[C@@H]2CCN(C(=O)c3cnccn3)C[C@H]21
InChIInChI=1S/C13H18N4O4S/c1-22(19,20)17-6-7-21-12-2-5-16(9-11(12)17)13(18)10-8-14-3-4-15-10/h3-4,8,11-12H,2,5-7,9H2,1H3/t11-,12-/m1/s1
InChIKeyCLPVXNJPNNHNCL-VXGBXAGGSA-N
MW326.38 g/mol
LogP-0.65
Rot. Bonds2

About [(4aR,8aR)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone

[(4aR,8aR)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone (PubChem CID 124781958) has the molecular formula C13H18N4O4S and a molecular weight of 326.38 g/mol. Its IUPAC name is [(4aR,8aR)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(4aR,8aR)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone
PubChem CID124781958
Molecular FormulaC13H18N4O4S
Molecular Weight326.38 g/mol
Exact Mass326.10
IUPAC Name[(4aR,8aR)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone
SMILESCS(=O)(=O)N1CCO[C@@H]2CCN(C(=O)c3cnccn3)C[C@H]21
InChIInChI=1S/C13H18N4O4S/c1-22(19,20)17-6-7-21-12-2-5-16(9-11(12)17)13(18)10-8-14-3-4-15-10/h3-4,8,11-12H,2,5-7,9H2,1H3/t11-,12-/m1/s1
InChIKeyCLPVXNJPNNHNCL-VXGBXAGGSA-N
XLogP-0.65
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4aR,8aR)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone with MolForge

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Related Compounds

[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluoro-4-pyridinyl)methanone
CID 98896074
[(4aR,8aR)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(5-methylfuran-2-yl)methanone
CID 124801822
[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(2-methylfuran-3-yl)methanone
CID 98897593
[(4aR,8aR)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(2-methylthiophen-3-yl)methanone
CID 124835240
[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluorophenyl)methanone
CID 131687643
pyrazin-2-yl-(4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone
CID 131657026
1-[(4aS,8aS)-4-(pyrazine-2-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-2-(1-hydroxycyclobutyl)ethanone
CID 155870241
1-[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-methylsulfonylpropan-1-one
CID 131687281
(3-aminopyrrolidin-1-yl)-pyrazin-2-ylmethanone;hydrochloride
CID 71644274
[(3R)-3-[5-(2-hydroxyethyl)-1-methylpyrazol-3-yl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 95824177
[(2R)-2-phenylmorpholin-4-yl]-pyrazin-2-ylmethanone
CID 31414918
[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone
CID 131686881

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [(4aR,8aR)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone (CID 124781958) is [(4aR,8aR)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [(4aR,8aR)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [(4aR,8aR)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone is CS(=O)(=O)N1CCO[C@@H]2CCN(C(=O)c3cnccn3)C[C@H]21.
What is the InChIKey of [(4aR,8aR)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone?
The InChIKey is CLPVXNJPNNHNCL-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H18N4O4S/c1-22(19,20)17-6-7-21-12-2-5-16(9-11(12)17)13(18)10-8-14-3-4-15-10/h3-4,8,11-12H,2,5-7,9H2,1H3/t11-,12-/m1/s1.
What are the key properties of [(4aR,8aR)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone?
[(4aR,8aR)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone has a molecular weight of 326.38 g/mol, XLogP of -0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 124781958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).