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

C18H30N4O2S — CID 70764017

IUPAC(4aR,7aS)-1-(3-methylbut-2-enyl)-4-[(1-propylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCCn1ccnc1CN1CCN(CC=C(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H30N4O2S/c1-4-7-21-9-6-19-18(21)12-22-11-10-20(8-5-15(2)3)16-13-25(23,24)14-17(16)22/h5-6,9,16-17H,4,7-8,10-14H2,1-3H3/t16-,17+/m1/s1
InChIKeyDAQMQYXQLISJMG-SJORKVTESA-N
MW366.53 g/mol
LogP1.54
Rot. Bonds6

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

(4aR,7aS)-1-(3-methylbut-2-enyl)-4-[(1-propylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70764017) has the molecular formula C18H30N4O2S and a molecular weight of 366.53 g/mol. Its IUPAC name is (4aR,7aS)-1-(3-methylbut-2-enyl)-4-[(1-propylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-1-(3-methylbut-2-enyl)-4-[(1-propylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70764017
Molecular FormulaC18H30N4O2S
Molecular Weight366.53 g/mol
Exact Mass366.21
IUPAC Name(4aR,7aS)-1-(3-methylbut-2-enyl)-4-[(1-propylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCCn1ccnc1CN1CCN(CC=C(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H30N4O2S/c1-4-7-21-9-6-19-18(21)12-22-11-10-20(8-5-15(2)3)16-13-25(23,24)14-17(16)22/h5-6,9,16-17H,4,7-8,10-14H2,1-3H3/t16-,17+/m1/s1
InChIKeyDAQMQYXQLISJMG-SJORKVTESA-N
XLogP1.54
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aR,7aS)-1-(3-methylbut-2-enyl)-4-[(1-propylimidazol-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-(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
(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
2-Methyl-1-[(1-methylimidazol-2-yl)methyl]-4-(2-methylsulfonylethyl)piperazine
CID 53594681
(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
4-[(1-Methylimidazol-2-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 77850619
2-Methyl-1-[(1-methylimidazol-2-yl)methyl]-4-(3-methylsulfonylpropyl)piperazine
CID 53564458
1-[(1-Ethylimidazol-2-yl)methyl]-2-methyl-4-(2-methylsulfonylethyl)piperazine
CID 53568862
1-[(1-Ethylimidazol-2-yl)methyl]-4-(3-methylsulfonylpropyl)piperazine
CID 53585727

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-(3-methylbut-2-enyl)-4-[(1-propylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-1-(3-methylbut-2-enyl)-4-[(1-propylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70764017) is (4aR,7aS)-1-(3-methylbut-2-enyl)-4-[(1-propylimidazol-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-(3-methylbut-2-enyl)-4-[(1-propylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-1-(3-methylbut-2-enyl)-4-[(1-propylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is CCCn1ccnc1CN1CCN(CC=C(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (4aR,7aS)-1-(3-methylbut-2-enyl)-4-[(1-propylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is DAQMQYXQLISJMG-SJORKVTESA-N. The full InChI is InChI=1S/C18H30N4O2S/c1-4-7-21-9-6-19-18(21)12-22-11-10-20(8-5-15(2)3)16-13-25(23,24)14-17(16)22/h5-6,9,16-17H,4,7-8,10-14H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of (4aR,7aS)-1-(3-methylbut-2-enyl)-4-[(1-propylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-1-(3-methylbut-2-enyl)-4-[(1-propylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 366.53 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-(3-methylbut-2-enyl)-4-[(1-propylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70764017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).