(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

C12H17F3N4O3S — CID 133110748

IUPAC(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
SMILESCCN1CCN(Cc2nc(C(F)(F)F)no2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C12H17F3N4O3S/c1-2-18-3-4-19(9-7-23(20,21)6-8(9)18)5-10-16-11(17-22-10)12(13,14)15/h8-9H,2-7H2,1H3/t8-,9+/m0/s1
InChIKeyXKGKKMWTGVCBTE-DTWKUNHWSA-N
MW354.35 g/mol
LogP0.39
Rot. Bonds3

About (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

(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 (PubChem CID 133110748) has the molecular formula C12H17F3N4O3S and a molecular weight of 354.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133110748
Molecular FormulaC12H17F3N4O3S
Molecular Weight354.35 g/mol
Exact Mass354.10
IUPAC Name(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
SMILESCCN1CCN(Cc2nc(C(F)(F)F)no2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C12H17F3N4O3S/c1-2-18-3-4-19(9-7-23(20,21)6-8(9)18)5-10-16-11(17-22-10)12(13,14)15/h8-9H,2-7H2,1H3/t8-,9+/m0/s1
InChIKeyXKGKKMWTGVCBTE-DTWKUNHWSA-N
XLogP0.39
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CCN(Cc2nc(C(F)(F)F)no2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (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?
The InChIKey is XKGKKMWTGVCBTE-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H17F3N4O3S/c1-2-18-3-4-19(9-7-23(20,21)6-8(9)18)5-10-16-11(17-22-10)12(13,14)15/h8-9H,2-7H2,1H3/t8-,9+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 354.35 g/mol, XLogP of 0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133110748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).