3-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]propanamide;oxalic acid

C13H18N4O6S — CID 67877540

IUPAC3-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]propanamide;oxalic acid
SMILESCN1CCC=C(c2nsnc2OCCC(N)=O)C1.O=C(O)C(=O)O
InChIInChI=1S/C11H16N4O2S.C2H2O4/c1-15-5-2-3-8(7-15)10-11(14-18-13-10)17-6-4-9(12)16;3-1(4)2(5)6/h3H,2,4-7H2,1H3,(H2,12,16);(H,3,4)(H,5,6)
InChIKeyAOOQXLGITKSYMJ-UHFFFAOYSA-N
MW358.38 g/mol
LogP-0.33
Rot. Bonds5

About 3-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]propanamide;oxalic acid

3-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]propanamide;oxalic acid (PubChem CID 67877540) has the molecular formula C13H18N4O6S and a molecular weight of 358.38 g/mol. Its IUPAC name is 3-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]propanamide;oxalic acid.

Molecular Properties

Compound Name3-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]propanamide;oxalic acid
PubChem CID67877540
Molecular FormulaC13H18N4O6S
Molecular Weight358.38 g/mol
Exact Mass358.09
IUPAC Name3-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]propanamide;oxalic acid
SMILESCN1CCC=C(c2nsnc2OCCC(N)=O)C1.O=C(O)C(=O)O
InChIInChI=1S/C11H16N4O2S.C2H2O4/c1-15-5-2-3-8(7-15)10-11(14-18-13-10)17-6-4-9(12)16;3-1(4)2(5)6/h3H,2,4-7H2,1H3,(H2,12,16);(H,3,4)(H,5,6)
InChIKeyAOOQXLGITKSYMJ-UHFFFAOYSA-N
XLogP-0.33
TPSA155.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]propanamide;oxalic acid?
The IUPAC name of 3-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]propanamide;oxalic acid (CID 67877540) is 3-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]propanamide;oxalic acid.
What is the SMILES notation for 3-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]propanamide;oxalic acid?
The canonical SMILES for 3-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]propanamide;oxalic acid is CN1CCC=C(c2nsnc2OCCC(N)=O)C1.O=C(O)C(=O)O.
What is the InChIKey of 3-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]propanamide;oxalic acid?
The InChIKey is AOOQXLGITKSYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S.C2H2O4/c1-15-5-2-3-8(7-15)10-11(14-18-13-10)17-6-4-9(12)16;3-1(4)2(5)6/h3H,2,4-7H2,1H3,(H2,12,16);(H,3,4)(H,5,6).
What are the key properties of 3-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]propanamide;oxalic acid?
3-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]propanamide;oxalic acid has a molecular weight of 358.38 g/mol, XLogP of -0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]propanamide;oxalic acid is sourced from PubChem (CID 67877540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).