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

C12H20N4O2S — CID 70728375

IUPAC(4aR,7aS)-1-methyl-4-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCN1CCN(Cc2nccn2C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C12H20N4O2S/c1-14-5-6-16(7-12-13-3-4-15(12)2)11-9-19(17,18)8-10(11)14/h3-4,10-11H,5-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyHXCMZCLMVHLBPI-MNOVXSKESA-N
MW284.38 g/mol
LogP-0.67
Rot. Bonds2

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

(4aR,7aS)-1-methyl-4-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70728375) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is (4aR,7aS)-1-methyl-4-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-1-methyl-4-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70728375
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name(4aR,7aS)-1-methyl-4-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCN1CCN(Cc2nccn2C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C12H20N4O2S/c1-14-5-6-16(7-12-13-3-4-15(12)2)11-9-19(17,18)8-10(11)14/h3-4,10-11H,5-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyHXCMZCLMVHLBPI-MNOVXSKESA-N
XLogP-0.67
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[(1-Ethylimidazol-2-yl)methyl]-2-methyl-4-(3-methylsulfonylpropyl)piperazine
CID 56802168
(4aR*,7aS*)-1-(cyclopropylmethyl)-4-(1H-imidazol-2-ylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70708422
(4aR,7aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70763680
(4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70771745
(4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70780793
(4aS*,7aR*)-1-(1H-imidazol-2-ylmethyl)-4-(3-methyl-2-buten-1-yl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70783585
(8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368534
(NE)-N-[[1-methyl-3-(3-methylsulfonylpropyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 136002006
(NE)-N-[[1-ethyl-3-(3-methylsulfonylpropyl)imidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
CID 136002051
2-Methyl-1-[(1-methylimidazol-2-yl)methyl]-4-(2-methylsulfonylethyl)piperazine
CID 53594681
(4aS*,7aR*)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70744632
2-(Cyclohexylsulfonylmethyl)-1-ethylimidazole
CID 72106999

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-methyl-4-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-1-methyl-4-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70728375) is (4aR,7aS)-1-methyl-4-[(1-methylimidazol-2-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-methyl-4-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-1-methyl-4-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is CN1CCN(Cc2nccn2C)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aR,7aS)-1-methyl-4-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is HXCMZCLMVHLBPI-MNOVXSKESA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-14-5-6-16(7-12-13-3-4-15(12)2)11-9-19(17,18)8-10(11)14/h3-4,10-11H,5-9H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (4aR,7aS)-1-methyl-4-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-1-methyl-4-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 284.38 g/mol, XLogP of -0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-methyl-4-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70728375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).