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

C15H26N4O2S2 — CID 133133343

IUPAC(4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-methylsulfanylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCSCCCN1CCN(Cc2nc[nH]c2C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H26N4O2S2/c1-12-13(17-11-16-12)8-19-6-5-18(4-3-7-22-2)14-9-23(20,21)10-15(14)19/h11,14-15H,3-10H2,1-2H3,(H,16,17)/t14-,15+/m1/s1
InChIKeyPHQKCEZAHOGMBX-CABCVRRESA-N
MW358.53 g/mol
LogP0.75
Rot. Bonds6

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

(4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-methylsulfanylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 133133343) has the molecular formula C15H26N4O2S2 and a molecular weight of 358.53 g/mol. Its IUPAC name is (4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-methylsulfanylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-methylsulfanylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID133133343
Molecular FormulaC15H26N4O2S2
Molecular Weight358.53 g/mol
Exact Mass358.15
IUPAC Name(4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-methylsulfanylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCSCCCN1CCN(Cc2nc[nH]c2C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H26N4O2S2/c1-12-13(17-11-16-12)8-19-6-5-18(4-3-7-22-2)14-9-23(20,21)10-15(14)19/h11,14-15H,3-10H2,1-2H3,(H,16,17)/t14-,15+/m1/s1
InChIKeyPHQKCEZAHOGMBX-CABCVRRESA-N
XLogP0.75
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-methylsulfanylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-methylsulfanylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 133133343) is (4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-methylsulfanylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-methylsulfanylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-methylsulfanylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is CSCCCN1CCN(Cc2nc[nH]c2C)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-methylsulfanylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is PHQKCEZAHOGMBX-CABCVRRESA-N. The full InChI is InChI=1S/C15H26N4O2S2/c1-12-13(17-11-16-12)8-19-6-5-18(4-3-7-22-2)14-9-23(20,21)10-15(14)19/h11,14-15H,3-10H2,1-2H3,(H,16,17)/t14-,15+/m1/s1.
What are the key properties of (4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-methylsulfanylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-methylsulfanylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 358.53 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-methylsulfanylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 133133343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).