1-[(4aS,7aR)-6,6-dioxo-4-(piperidine-1-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(dimethylamino)ethanone

C16H28N4O4S — CID 133131121

IUPAC1-[(4aS,7aR)-6,6-dioxo-4-(piperidine-1-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCN(C(=O)N2CCCCC2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H28N4O4S/c1-17(2)10-15(21)19-8-9-20(14-12-25(23,24)11-13(14)19)16(22)18-6-4-3-5-7-18/h13-14H,3-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyYMQBJZHYXLAFAA-UONOGXRCSA-N
MW372.49 g/mol
LogP-0.54
Rot. Bonds2

About 1-[(4aS,7aR)-6,6-dioxo-4-(piperidine-1-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(dimethylamino)ethanone

1-[(4aS,7aR)-6,6-dioxo-4-(piperidine-1-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 133131121) has the molecular formula C16H28N4O4S and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-[(4aS,7aR)-6,6-dioxo-4-(piperidine-1-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[(4aS,7aR)-6,6-dioxo-4-(piperidine-1-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(dimethylamino)ethanone
PubChem CID133131121
Molecular FormulaC16H28N4O4S
Molecular Weight372.49 g/mol
Exact Mass372.18
IUPAC Name1-[(4aS,7aR)-6,6-dioxo-4-(piperidine-1-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCN(C(=O)N2CCCCC2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H28N4O4S/c1-17(2)10-15(21)19-8-9-20(14-12-25(23,24)11-13(14)19)16(22)18-6-4-3-5-7-18/h13-14H,3-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyYMQBJZHYXLAFAA-UONOGXRCSA-N
XLogP-0.54
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aS,7aR)-6,6-dioxo-4-(piperidine-1-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(dimethylamino)ethanone with MolForge

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Related Compounds

1-[(4aS,7aR)-1-(4-methylhex-3-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(dimethylamino)ethanone
CID 91940156
1-[(4aR,7aS)-1-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(furan-2-yl)ethane-1,2-dione
CID 70708384
2-[(4aS,7aR)-4-(cyclohexanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
CID 133133119
1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-[ethyl(methyl)amino]ethanone
CID 70719696
1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 109001842
2-[(4aR,7aS)-4-[2-[2-methoxyethyl(methyl)amino]acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
CID 70782951
2-[methyl-[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]acetic acid
CID 119136399
1-[2-(dimethylamino)acetyl]piperidine-2-carboxylic acid
CID 79018258
2-[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]-1-piperidin-1-ylethanone
CID 58826563
2-(dimethylamino)-1-(2-ethyl-4-methylpiperazin-1-yl)ethanone
CID 143164517
2-[(4aR,7aS)-4-(3-methoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
CID 70716155
2-(dimethylamino)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 131045839

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-6,6-dioxo-4-(piperidine-1-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[(4aS,7aR)-6,6-dioxo-4-(piperidine-1-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(dimethylamino)ethanone (CID 133131121) is 1-[(4aS,7aR)-6,6-dioxo-4-(piperidine-1-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[(4aS,7aR)-6,6-dioxo-4-(piperidine-1-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[(4aS,7aR)-6,6-dioxo-4-(piperidine-1-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(dimethylamino)ethanone is CN(C)CC(=O)N1CCN(C(=O)N2CCCCC2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 1-[(4aS,7aR)-6,6-dioxo-4-(piperidine-1-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is YMQBJZHYXLAFAA-UONOGXRCSA-N. The full InChI is InChI=1S/C16H28N4O4S/c1-17(2)10-15(21)19-8-9-20(14-12-25(23,24)11-13(14)19)16(22)18-6-4-3-5-7-18/h13-14H,3-12H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-6,6-dioxo-4-(piperidine-1-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(dimethylamino)ethanone?
1-[(4aS,7aR)-6,6-dioxo-4-(piperidine-1-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 372.49 g/mol, XLogP of -0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-6,6-dioxo-4-(piperidine-1-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 133131121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).