(4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

C15H26N4O2S — CID 70744632

IUPAC(4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCCN1CCN(Cc2nccn2CC)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H26N4O2S/c1-3-6-18-8-9-19(10-15-16-5-7-17(15)4-2)14-12-22(20,21)11-13(14)18/h5,7,13-14H,3-4,6,8-12H2,1-2H3/t13-,14+/m1/s1
InChIKeyVTFUUPNEMOQUPR-KGLIPLIRSA-N
MW326.47 g/mol
LogP0.60
Rot. Bonds5

About (4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

(4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70744632) has the molecular formula C15H26N4O2S and a molecular weight of 326.47 g/mol. Its IUPAC name is (4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70744632
Molecular FormulaC15H26N4O2S
Molecular Weight326.47 g/mol
Exact Mass326.18
IUPAC Name(4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCCN1CCN(Cc2nccn2CC)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H26N4O2S/c1-3-6-18-8-9-19(10-15-16-5-7-17(15)4-2)14-12-22(20,21)11-13(14)18/h5,7,13-14H,3-4,6,8-12H2,1-2H3/t13-,14+/m1/s1
InChIKeyVTFUUPNEMOQUPR-KGLIPLIRSA-N
XLogP0.60
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide with MolForge

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Related Compounds

(4aR,7aS)-4-(2-methylpropyl)-1-[(1-propylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133116101
(2S)-1-[(1-ethylimidazol-2-yl)methyl]-2-methyl-4-propylpiperazine
CID 100838868
1-[(4aS,7aR)-1-[(1-benzylimidazol-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
CID 72838823
(4aS,8aR)-1-[(1-ethylimidazol-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 100901496
(4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70786079
(4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70744050
[(4aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
CID 164643308
(2R)-1-[(1-ethylimidazol-2-yl)methyl]-2-methylpiperazine
CID 82761036
1-[(2R)-2-[(2S)-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95758515
(4aR,7aS)-4-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70728629
1-[(1-ethylimidazol-2-yl)methyl]-2-methylpiperidin-4-amine
CID 115313237
1-[(1-ethylimidazol-2-yl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106744805

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70744632) is (4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is CCCN1CCN(Cc2nccn2CC)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is VTFUUPNEMOQUPR-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H26N4O2S/c1-3-6-18-8-9-19(10-15-16-5-7-17(15)4-2)14-12-22(20,21)11-13(14)18/h5,7,13-14H,3-4,6,8-12H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 326.47 g/mol, XLogP of 0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70744632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).