3-[[5-(4-methylsulfonylphenyl)-1,2,3,6-tetrahydropyrazin-3-yl]sulfanylmethyl]-1,2-oxazolidine

C15H21N3O3S2 — CID 156650256

IUPAC3-[[5-(4-methylsulfonylphenyl)-1,2,3,6-tetrahydropyrazin-3-yl]sulfanylmethyl]-1,2-oxazolidine
SMILESCS(=O)(=O)c1ccc(C2=NC(SCC3CCON3)CNC2)cc1
InChIInChI=1S/C15H21N3O3S2/c1-23(19,20)13-4-2-11(3-5-13)14-8-16-9-15(17-14)22-10-12-6-7-21-18-12/h2-5,12,15-16,18H,6-10H2,1H3
InChIKeyQAGRTVZLMKPESA-UHFFFAOYSA-N
MW355.49 g/mol
LogP0.84
Rot. Bonds5

About 3-[[5-(4-methylsulfonylphenyl)-1,2,3,6-tetrahydropyrazin-3-yl]sulfanylmethyl]-1,2-oxazolidine

3-[[5-(4-methylsulfonylphenyl)-1,2,3,6-tetrahydropyrazin-3-yl]sulfanylmethyl]-1,2-oxazolidine (PubChem CID 156650256) has the molecular formula C15H21N3O3S2 and a molecular weight of 355.49 g/mol. Its IUPAC name is 3-[[5-(4-methylsulfonylphenyl)-1,2,3,6-tetrahydropyrazin-3-yl]sulfanylmethyl]-1,2-oxazolidine.

Molecular Properties

Compound Name3-[[5-(4-methylsulfonylphenyl)-1,2,3,6-tetrahydropyrazin-3-yl]sulfanylmethyl]-1,2-oxazolidine
PubChem CID156650256
Molecular FormulaC15H21N3O3S2
Molecular Weight355.49 g/mol
Exact Mass355.10
IUPAC Name3-[[5-(4-methylsulfonylphenyl)-1,2,3,6-tetrahydropyrazin-3-yl]sulfanylmethyl]-1,2-oxazolidine
SMILESCS(=O)(=O)c1ccc(C2=NC(SCC3CCON3)CNC2)cc1
InChIInChI=1S/C15H21N3O3S2/c1-23(19,20)13-4-2-11(3-5-13)14-8-16-9-15(17-14)22-10-12-6-7-21-18-12/h2-5,12,15-16,18H,6-10H2,1H3
InChIKeyQAGRTVZLMKPESA-UHFFFAOYSA-N
XLogP0.84
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-methylsulfonylphenyl)-1,2,3,6-tetrahydropyrazin-3-yl]sulfanylmethyl]-1,2-oxazolidine?
The IUPAC name of 3-[[5-(4-methylsulfonylphenyl)-1,2,3,6-tetrahydropyrazin-3-yl]sulfanylmethyl]-1,2-oxazolidine (CID 156650256) is 3-[[5-(4-methylsulfonylphenyl)-1,2,3,6-tetrahydropyrazin-3-yl]sulfanylmethyl]-1,2-oxazolidine.
What is the SMILES notation for 3-[[5-(4-methylsulfonylphenyl)-1,2,3,6-tetrahydropyrazin-3-yl]sulfanylmethyl]-1,2-oxazolidine?
The canonical SMILES for 3-[[5-(4-methylsulfonylphenyl)-1,2,3,6-tetrahydropyrazin-3-yl]sulfanylmethyl]-1,2-oxazolidine is CS(=O)(=O)c1ccc(C2=NC(SCC3CCON3)CNC2)cc1.
What is the InChIKey of 3-[[5-(4-methylsulfonylphenyl)-1,2,3,6-tetrahydropyrazin-3-yl]sulfanylmethyl]-1,2-oxazolidine?
The InChIKey is QAGRTVZLMKPESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S2/c1-23(19,20)13-4-2-11(3-5-13)14-8-16-9-15(17-14)22-10-12-6-7-21-18-12/h2-5,12,15-16,18H,6-10H2,1H3.
What are the key properties of 3-[[5-(4-methylsulfonylphenyl)-1,2,3,6-tetrahydropyrazin-3-yl]sulfanylmethyl]-1,2-oxazolidine?
3-[[5-(4-methylsulfonylphenyl)-1,2,3,6-tetrahydropyrazin-3-yl]sulfanylmethyl]-1,2-oxazolidine has a molecular weight of 355.49 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-methylsulfonylphenyl)-1,2,3,6-tetrahydropyrazin-3-yl]sulfanylmethyl]-1,2-oxazolidine is sourced from PubChem (CID 156650256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).