5-[[5-(4-methylsulfonylphenyl)-2,6-dihydro-1H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidine

C15H20N3O3S2+ — CID 156650405

IUPAC5-[[5-(4-methylsulfonylphenyl)-2,6-dihydro-1H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidine
SMILESCS(=O)(=O)c1ccc(C2=[N+]=C(OCC3CNCS3)CNC2)cc1
InChIInChI=1S/C15H20N3O3S2/c1-23(19,20)13-4-2-11(3-5-13)14-7-16-8-15(18-14)21-9-12-6-17-10-22-12/h2-5,12,16-17H,6-10H2,1H3/q+1
InChIKeyBZVUKXOQRBWIKD-UHFFFAOYSA-N
MW354.48 g/mol
LogP-0.37
Rot. Bonds4

About 5-[[5-(4-methylsulfonylphenyl)-2,6-dihydro-1H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidine

5-[[5-(4-methylsulfonylphenyl)-2,6-dihydro-1H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidine (PubChem CID 156650405) has the molecular formula C15H20N3O3S2+ and a molecular weight of 354.48 g/mol. Its IUPAC name is 5-[[5-(4-methylsulfonylphenyl)-2,6-dihydro-1H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidine.

Molecular Properties

Compound Name5-[[5-(4-methylsulfonylphenyl)-2,6-dihydro-1H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidine
PubChem CID156650405
Molecular FormulaC15H20N3O3S2+
Molecular Weight354.48 g/mol
Exact Mass354.09
IUPAC Name5-[[5-(4-methylsulfonylphenyl)-2,6-dihydro-1H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidine
SMILESCS(=O)(=O)c1ccc(C2=[N+]=C(OCC3CNCS3)CNC2)cc1
InChIInChI=1S/C15H20N3O3S2/c1-23(19,20)13-4-2-11(3-5-13)14-7-16-8-15(18-14)21-9-12-6-17-10-22-12/h2-5,12,16-17H,6-10H2,1H3/q+1
InChIKeyBZVUKXOQRBWIKD-UHFFFAOYSA-N
XLogP-0.37
TPSA81.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-methylsulfonylphenyl)-2,6-dihydro-1H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidine?
The IUPAC name of 5-[[5-(4-methylsulfonylphenyl)-2,6-dihydro-1H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidine (CID 156650405) is 5-[[5-(4-methylsulfonylphenyl)-2,6-dihydro-1H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidine.
What is the SMILES notation for 5-[[5-(4-methylsulfonylphenyl)-2,6-dihydro-1H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidine?
The canonical SMILES for 5-[[5-(4-methylsulfonylphenyl)-2,6-dihydro-1H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidine is CS(=O)(=O)c1ccc(C2=[N+]=C(OCC3CNCS3)CNC2)cc1.
What is the InChIKey of 5-[[5-(4-methylsulfonylphenyl)-2,6-dihydro-1H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidine?
The InChIKey is BZVUKXOQRBWIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N3O3S2/c1-23(19,20)13-4-2-11(3-5-13)14-7-16-8-15(18-14)21-9-12-6-17-10-22-12/h2-5,12,16-17H,6-10H2,1H3/q+1.
What are the key properties of 5-[[5-(4-methylsulfonylphenyl)-2,6-dihydro-1H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidine?
5-[[5-(4-methylsulfonylphenyl)-2,6-dihydro-1H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidine has a molecular weight of 354.48 g/mol, XLogP of -0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-methylsulfonylphenyl)-2,6-dihydro-1H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidine is sourced from PubChem (CID 156650405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).