1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-piperidin-1-ylethanone

C17H25N5O3S — CID 70761260

IUPAC1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-piperidin-1-ylethanone
SMILESO=C(CN1CCCCC1)N1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H25N5O3S/c23-16(11-20-7-2-1-3-8-20)21-9-10-22(17-18-5-4-6-19-17)15-13-26(24,25)12-14(15)21/h4-6,14-15H,1-3,7-13H2/t14-,15+/m0/s1
InChIKeyWJMOBAWMCRBZRJ-LSDHHAIUSA-N
MW379.49 g/mol
LogP-0.22
Rot. Bonds3

About 1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-piperidin-1-ylethanone

1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-piperidin-1-ylethanone (PubChem CID 70761260) has the molecular formula C17H25N5O3S and a molecular weight of 379.49 g/mol. Its IUPAC name is 1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-piperidin-1-ylethanone
PubChem CID70761260
Molecular FormulaC17H25N5O3S
Molecular Weight379.49 g/mol
Exact Mass379.17
IUPAC Name1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-piperidin-1-ylethanone
SMILESO=C(CN1CCCCC1)N1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H25N5O3S/c23-16(11-20-7-2-1-3-8-20)21-9-10-22(17-18-5-4-6-19-17)15-13-26(24,25)12-14(15)21/h4-6,14-15H,1-3,7-13H2/t14-,15+/m0/s1
InChIKeyWJMOBAWMCRBZRJ-LSDHHAIUSA-N
XLogP-0.22
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-piperidin-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cycloheptylmethanone
CID 164636331
1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-ethylimidazol-1-yl)ethanone
CID 72927924
[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-morpholin-4-ylmethanone
CID 70742817
[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone
CID 70731919
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrolidin-1-ylethanone
CID 110688001
(4aR,7aS)-1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133135375
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
(4aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70706114
1-(2-pyridin-2-ylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 90649217
1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 97205497
2-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 108995384
2-(4-pyrimidin-2-ylpiperazin-1-yl)-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 97191446

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-piperidin-1-ylethanone?
The IUPAC name of 1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-piperidin-1-ylethanone (CID 70761260) is 1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-piperidin-1-ylethanone.
What is the SMILES notation for 1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-piperidin-1-ylethanone?
The canonical SMILES for 1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-piperidin-1-ylethanone is O=C(CN1CCCCC1)N1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-piperidin-1-ylethanone?
The InChIKey is WJMOBAWMCRBZRJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H25N5O3S/c23-16(11-20-7-2-1-3-8-20)21-9-10-22(17-18-5-4-6-19-17)15-13-26(24,25)12-14(15)21/h4-6,14-15H,1-3,7-13H2/t14-,15+/m0/s1.
What are the key properties of 1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-piperidin-1-ylethanone?
1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-piperidin-1-ylethanone has a molecular weight of 379.49 g/mol, XLogP of -0.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 70761260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).