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

C18H22N4O2S — CID 98895919

IUPAC[(4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone
SMILESCc1ccc(CN2CC[C@@H]3OCCN(C(=O)c4cnccn4)[C@H]3C2)s1
InChIInChI=1S/C18H22N4O2S/c1-13-2-3-14(25-13)11-21-7-4-17-16(12-21)22(8-9-24-17)18(23)15-10-19-5-6-20-15/h2-3,5-6,10,16-17H,4,7-9,11-12H2,1H3/t16-,17-/m0/s1
InChIKeyGOXSYUCEMURPKU-IRXDYDNUSA-N
MW358.47 g/mol
LogP1.96
Rot. Bonds3

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

[(4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone (PubChem CID 98895919) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is [(4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone
PubChem CID98895919
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name[(4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone
SMILESCc1ccc(CN2CC[C@@H]3OCCN(C(=O)c4cnccn4)[C@H]3C2)s1
InChIInChI=1S/C18H22N4O2S/c1-13-2-3-14(25-13)11-21-7-4-17-16(12-21)22(8-9-24-17)18(23)15-10-19-5-6-20-15/h2-3,5-6,10,16-17H,4,7-9,11-12H2,1H3/t16-,17-/m0/s1
InChIKeyGOXSYUCEMURPKU-IRXDYDNUSA-N
XLogP1.96
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(3aS,7aR)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone
CID 124816905
[(4aS,8aS)-6-(thiophen-2-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone
CID 98895268
[(4aR,8aR)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyridin-4-ylmethanone
CID 124800795
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
2-[(3S)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]pyrazine
CID 124965345
[9-(cyclopropylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-pyrazin-2-ylmethanone
CID 131641347
[(4aS,8aS)-6-[(2-methylpyrazol-3-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone
CID 98896109
[(4aR,8aR)-6-[(2-methylpyrazol-3-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone
CID 124811047
[(4aR,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone
CID 124801643
(4aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 125192146
[(1R,6R,9R)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-pyrazin-2-ylmethanone
CID 98811911
[(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(6-methoxypyrazin-2-yl)methanone
CID 136582267

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [(4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone (CID 98895919) is [(4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [(4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [(4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone is Cc1ccc(CN2CC[C@@H]3OCCN(C(=O)c4cnccn4)[C@H]3C2)s1.
What is the InChIKey of [(4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone?
The InChIKey is GOXSYUCEMURPKU-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-13-2-3-14(25-13)11-21-7-4-17-16(12-21)22(8-9-24-17)18(23)15-10-19-5-6-20-15/h2-3,5-6,10,16-17H,4,7-9,11-12H2,1H3/t16-,17-/m0/s1.
What are the key properties of [(4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone?
[(4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone has a molecular weight of 358.47 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-6-[(5-methylthiophen-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 98895919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).