1-[(4aS,7aR)-6,6-dioxo-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone

C15H24N4O5S — CID 72896131

IUPAC1-[(4aS,7aR)-6,6-dioxo-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(Cc2nc(C(C)C)no2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H24N4O5S/c1-10(2)15-16-13(24-17-15)6-18-4-5-19(14(20)7-23-3)12-9-25(21,22)8-11(12)18/h10-12H,4-9H2,1-3H3/t11-,12+/m0/s1
InChIKeyNCEZOCJETXLFTQ-NWDGAFQWSA-N
MW372.45 g/mol
LogP-0.35
Rot. Bonds5

About 1-[(4aS,7aR)-6,6-dioxo-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone

1-[(4aS,7aR)-6,6-dioxo-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone (PubChem CID 72896131) has the molecular formula C15H24N4O5S and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-[(4aS,7aR)-6,6-dioxo-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(4aS,7aR)-6,6-dioxo-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
PubChem CID72896131
Molecular FormulaC15H24N4O5S
Molecular Weight372.45 g/mol
Exact Mass372.15
IUPAC Name1-[(4aS,7aR)-6,6-dioxo-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(Cc2nc(C(C)C)no2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H24N4O5S/c1-10(2)15-16-13(24-17-15)6-18-4-5-19(14(20)7-23-3)12-9-25(21,22)8-11(12)18/h10-12H,4-9H2,1-3H3/t11-,12+/m0/s1
InChIKeyNCEZOCJETXLFTQ-NWDGAFQWSA-N
XLogP-0.35
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(4aS,7aR)-6,6-dioxo-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone with MolForge

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Related Compounds

1-[(4aS,7aR)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
CID 72901329
(4aS,7aR)-1-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 72886385
2-[(4aR,7aS)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
CID 70748544
[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 70707813
1-[(4aR,7aS)-6,6-dioxo-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methoxyethanone
CID 74234470
1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-ethoxyethanone
CID 70735044
(4aS,7aR)-1-ethyl-4-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133110748
1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-ethoxyethanone
CID 70756460
1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 156605046
(3R,4R)-1,1-dioxo-4-piperidin-1-yl-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiolan-3-amine
CID 95307526
1-[(4aS,7aR)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(3-amino-1H-1,2,4-triazol-5-yl)propan-1-one
CID 133127361
3-[(4aR,7aS)-6,6-dioxo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid
CID 72935914

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-6,6-dioxo-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone?
The IUPAC name of 1-[(4aS,7aR)-6,6-dioxo-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone (CID 72896131) is 1-[(4aS,7aR)-6,6-dioxo-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(4aS,7aR)-6,6-dioxo-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(4aS,7aR)-6,6-dioxo-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone is COCC(=O)N1CCN(Cc2nc(C(C)C)no2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aS,7aR)-6,6-dioxo-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone?
The InChIKey is NCEZOCJETXLFTQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H24N4O5S/c1-10(2)15-16-13(24-17-15)6-18-4-5-19(14(20)7-23-3)12-9-25(21,22)8-11(12)18/h10-12H,4-9H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-6,6-dioxo-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone?
1-[(4aS,7aR)-6,6-dioxo-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone has a molecular weight of 372.45 g/mol, XLogP of -0.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-6,6-dioxo-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone is sourced from PubChem (CID 72896131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).