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

C19H25N3O3S — CID 70761040

IUPAC(4aR,7aS)-1-benzyl-4-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCc1cc(CN2CCN(Cc3ccccc3)[C@@H]3CS(=O)(=O)C[C@@H]32)on1
InChIInChI=1S/C19H25N3O3S/c1-2-16-10-17(25-20-16)12-22-9-8-21(11-15-6-4-3-5-7-15)18-13-26(23,24)14-19(18)22/h3-7,10,18-19H,2,8-9,11-14H2,1H3/t18-,19+/m1/s1
InChIKeyFBXOVPSEBXIARJ-MOPGFXCFSA-N
MW375.49 g/mol
LogP1.72
Rot. Bonds5

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

(4aR,7aS)-1-benzyl-4-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70761040) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is (4aR,7aS)-1-benzyl-4-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-1-benzyl-4-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70761040
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name(4aR,7aS)-1-benzyl-4-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCc1cc(CN2CCN(Cc3ccccc3)[C@@H]3CS(=O)(=O)C[C@@H]32)on1
InChIInChI=1S/C19H25N3O3S/c1-2-16-10-17(25-20-16)12-22-9-8-21(11-15-6-4-3-5-7-15)18-13-26(23,24)14-19(18)22/h3-7,10,18-19H,2,8-9,11-14H2,1H3/t18-,19+/m1/s1
InChIKeyFBXOVPSEBXIARJ-MOPGFXCFSA-N
XLogP1.72
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(4aR,7aS)-1-benzyl-4-[(1-ethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70743884
[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1,2-oxazol-3-yl)methanone
CID 70713375
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
(4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70713930
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
3-[[(4aR,7aS)-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenol
CID 133116136
[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 70760243
1-benzyl-4-(2-ethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 164663473
(4aS,7aR)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 164642087
(1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)-(5-methylpyrazin-2-yl)methanone
CID 78082416
(4aR,7aS)-4-[(4-ethylphenyl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70723526
[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-methylpyrrol-2-yl)methanone
CID 70755103

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-benzyl-4-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-1-benzyl-4-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70761040) is (4aR,7aS)-1-benzyl-4-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-1-benzyl-4-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-1-benzyl-4-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is CCc1cc(CN2CCN(Cc3ccccc3)[C@@H]3CS(=O)(=O)C[C@@H]32)on1.
What is the InChIKey of (4aR,7aS)-1-benzyl-4-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is FBXOVPSEBXIARJ-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-2-16-10-17(25-20-16)12-22-9-8-21(11-15-6-4-3-5-7-15)18-13-26(23,24)14-19(18)22/h3-7,10,18-19H,2,8-9,11-14H2,1H3/t18-,19+/m1/s1.
What are the key properties of (4aR,7aS)-1-benzyl-4-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-1-benzyl-4-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 375.49 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-benzyl-4-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70761040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).