(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

C14H24N4O4S2 — CID 70763680

IUPAC(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
SMILESCC(C)CN1CCN(S(=O)(=O)c2cn(C)cn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H24N4O4S2/c1-11(2)6-17-4-5-18(13-9-23(19,20)8-12(13)17)24(21,22)14-7-16(3)10-15-14/h7,10-13H,4-6,8-9H2,1-3H3/t12-,13+/m1/s1
InChIKeyWTSTWXUJSCMCGU-OLZOCXBDSA-N
MW376.50 g/mol
LogP-0.45
Rot. Bonds4

About (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

(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 (PubChem CID 70763680) has the molecular formula C14H24N4O4S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70763680
Molecular FormulaC14H24N4O4S2
Molecular Weight376.50 g/mol
Exact Mass376.12
IUPAC Name(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
SMILESCC(C)CN1CCN(S(=O)(=O)c2cn(C)cn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H24N4O4S2/c1-11(2)6-17-4-5-18(13-9-23(19,20)8-12(13)17)24(21,22)14-7-16(3)10-15-14/h7,10-13H,4-6,8-9H2,1-3H3/t12-,13+/m1/s1
InChIKeyWTSTWXUJSCMCGU-OLZOCXBDSA-N
XLogP-0.45
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-((1,2-dimethyl-1H-imidazol-4-yl)sulfonyl)thiomorpholine
CID 72024489
(4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70722834
(4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70771745
N-(1,1-dioxothiolan-3-yl)-1,2-dimethylimidazole-4-sulfonamide
CID 2810678
(4aR*,7aS*)-1-methyl-4-[(1-methyl-1H-imidazol-2-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70728375
(4aS*,7aR*)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70744632
2-(1,2-dimethylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 72137247
4-(isobutylsulfonyl)-1-((1-methyl-1H-imidazol-4-yl)sulfonyl)piperidine
CID 76148528
4-[(1-Methylimidazol-2-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 77850619
1-((1-isopropyl-1H-imidazol-4-yl)sulfonyl)-4-((1-methyl-1H-imidazol-2-yl)sulfonyl)piperidine
CID 91625066
4-{[1-(butan-2-yl)-1H-imidazol-4-yl]sulfonyl}-2,2-dimethyl-1lambda4-thiomorpholin-1-one
CID 71848896
1-methyl-N-(3-thiomorpholin-4-ylpropyl)imidazole-4-sulfonamide
CID 15100225

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CN1CCN(S(=O)(=O)c2cn(C)cn2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (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?
The InChIKey is WTSTWXUJSCMCGU-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H24N4O4S2/c1-11(2)6-17-4-5-18(13-9-23(19,20)8-12(13)17)24(21,22)14-7-16(3)10-15-14/h7,10-13H,4-6,8-9H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 376.50 g/mol, XLogP of -0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70763680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).