3-(1-oxo-1,4-thiazinan-4-yl)-6-thiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid

C14H18N4O5S2 — CID 123600834

IUPAC3-(1-oxo-1,4-thiazinan-4-yl)-6-thiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid
SMILESO=C(O)c1nc(N2CCS(=O)CC2)c(C(=O)O)nc1N1CCSCC1
InChIInChI=1S/C14H18N4O5S2/c19-13(20)9-11(17-1-5-24-6-2-17)15-10(14(21)22)12(16-9)18-3-7-25(23)8-4-18/h1-8H2,(H,19,20)(H,21,22)
InChIKeyQHIZFYTUJSJETK-UHFFFAOYSA-N
MW386.46 g/mol
LogP-0.01
Rot. Bonds4

About 3-(1-oxo-1,4-thiazinan-4-yl)-6-thiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid

3-(1-oxo-1,4-thiazinan-4-yl)-6-thiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid (PubChem CID 123600834) has the molecular formula C14H18N4O5S2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 3-(1-oxo-1,4-thiazinan-4-yl)-6-thiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid.

Molecular Properties

Compound Name3-(1-oxo-1,4-thiazinan-4-yl)-6-thiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid
PubChem CID123600834
Molecular FormulaC14H18N4O5S2
Molecular Weight386.46 g/mol
Exact Mass386.07
IUPAC Name3-(1-oxo-1,4-thiazinan-4-yl)-6-thiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid
SMILESO=C(O)c1nc(N2CCS(=O)CC2)c(C(=O)O)nc1N1CCSCC1
InChIInChI=1S/C14H18N4O5S2/c19-13(20)9-11(17-1-5-24-6-2-17)15-10(14(21)22)12(16-9)18-3-7-25(23)8-4-18/h1-8H2,(H,19,20)(H,21,22)
InChIKeyQHIZFYTUJSJETK-UHFFFAOYSA-N
XLogP-0.01
TPSA123.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1-oxo-1,4-thiazinan-4-yl)-6-thiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid?
The IUPAC name of 3-(1-oxo-1,4-thiazinan-4-yl)-6-thiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid (CID 123600834) is 3-(1-oxo-1,4-thiazinan-4-yl)-6-thiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid.
What is the SMILES notation for 3-(1-oxo-1,4-thiazinan-4-yl)-6-thiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid?
The canonical SMILES for 3-(1-oxo-1,4-thiazinan-4-yl)-6-thiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid is O=C(O)c1nc(N2CCS(=O)CC2)c(C(=O)O)nc1N1CCSCC1.
What is the InChIKey of 3-(1-oxo-1,4-thiazinan-4-yl)-6-thiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid?
The InChIKey is QHIZFYTUJSJETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O5S2/c19-13(20)9-11(17-1-5-24-6-2-17)15-10(14(21)22)12(16-9)18-3-7-25(23)8-4-18/h1-8H2,(H,19,20)(H,21,22).
What are the key properties of 3-(1-oxo-1,4-thiazinan-4-yl)-6-thiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid?
3-(1-oxo-1,4-thiazinan-4-yl)-6-thiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid has a molecular weight of 386.46 g/mol, XLogP of -0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxo-1,4-thiazinan-4-yl)-6-thiomorpholin-4-ylpyrazine-2,5-dicarboxylic acid is sourced from PubChem (CID 123600834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).