(4aR,7aS)-4-(1H-imidazol-2-ylmethyl)-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

C15H24N4O2S — CID 70783585

IUPAC(4aR,7aS)-4-(1H-imidazol-2-ylmethyl)-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCC(C)=CCN1CCN(Cc2ncc[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H24N4O2S/c1-12(2)3-6-18-7-8-19(9-15-16-4-5-17-15)14-11-22(20,21)10-13(14)18/h3-5,13-14H,6-11H2,1-2H3,(H,16,17)/t13-,14+/m1/s1
InChIKeyCCEJOPIHGCITTE-KGLIPLIRSA-N
MW324.45 g/mol
LogP0.66
Rot. Bonds4

About (4aR,7aS)-4-(1H-imidazol-2-ylmethyl)-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

(4aR,7aS)-4-(1H-imidazol-2-ylmethyl)-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70783585) has the molecular formula C15H24N4O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is (4aR,7aS)-4-(1H-imidazol-2-ylmethyl)-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-4-(1H-imidazol-2-ylmethyl)-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70783585
Molecular FormulaC15H24N4O2S
Molecular Weight324.45 g/mol
Exact Mass324.16
IUPAC Name(4aR,7aS)-4-(1H-imidazol-2-ylmethyl)-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCC(C)=CCN1CCN(Cc2ncc[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H24N4O2S/c1-12(2)3-6-18-7-8-19(9-15-16-4-5-17-15)14-11-22(20,21)10-13(14)18/h3-5,13-14H,6-11H2,1-2H3,(H,16,17)/t13-,14+/m1/s1
InChIKeyCCEJOPIHGCITTE-KGLIPLIRSA-N
XLogP0.66
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aR,7aS)-4-(1H-imidazol-2-ylmethyl)-1-(3-methylbut-2-enyl)-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-(cyclopropylmethyl)-4-(1H-imidazol-2-ylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70708422
(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
(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
(2S)-2-(1H-imidazol-2-yl)-1-(2-propylsulfonylethyl)piperidine
CID 97098881
4-[(1-Methylimidazol-2-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 77850619
N-allyl-N-(1H-imidazol-2-ylmethyl)-3-methyltetrahydrothiophen-3-amine 1,1-dioxide
CID 50970901
4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,1-dioxothiolan-3-amine
CID 55150345
[3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,1-dioxothiolan-3-yl]methanamine
CID 55158157
N-(1H-imidazol-2-ylmethyl)-1,1-dioxothiolan-3-amine
CID 61557799
N-(1H-imidazol-2-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine
CID 61558418
N-[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 63026196

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(1H-imidazol-2-ylmethyl)-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-4-(1H-imidazol-2-ylmethyl)-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70783585) is (4aR,7aS)-4-(1H-imidazol-2-ylmethyl)-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-4-(1H-imidazol-2-ylmethyl)-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-4-(1H-imidazol-2-ylmethyl)-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is CC(C)=CCN1CCN(Cc2ncc[nH]2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aR,7aS)-4-(1H-imidazol-2-ylmethyl)-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is CCEJOPIHGCITTE-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H24N4O2S/c1-12(2)3-6-18-7-8-19(9-15-16-4-5-17-15)14-11-22(20,21)10-13(14)18/h3-5,13-14H,6-11H2,1-2H3,(H,16,17)/t13-,14+/m1/s1.
What are the key properties of (4aR,7aS)-4-(1H-imidazol-2-ylmethyl)-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-4-(1H-imidazol-2-ylmethyl)-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 324.45 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(1H-imidazol-2-ylmethyl)-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70783585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).