3-[2-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]oxy]ethyl]-1,3-oxazolidin-2-id-4-one;oxalic acid

C15H20N4O7S — CID 172754670

IUPAC3-[2-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]oxy]ethyl]-1,3-oxazolidin-2-id-4-one;oxalic acid
SMILESC[NH+]1CCC=C(c2nsnc2OCCN2[CH-]OCC2=O)C1.O=C(O)C(=O)O
InChIInChI=1S/C13H17N4O3S.C2H2O4/c1-16-4-2-3-10(7-16)12-13(15-21-14-12)20-6-5-17-9-19-8-11(17)18;3-1(4)2(5)6/h3,9H,2,4-8H2,1H3;(H,3,4)(H,5,6)/q-1;/p+1
InChIKeyKVVCYUFWIVVBHY-UHFFFAOYSA-O
MW400.41 g/mol
LogP-1.65
Rot. Bonds5

About 3-[2-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]oxy]ethyl]-1,3-oxazolidin-2-id-4-one;oxalic acid

3-[2-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]oxy]ethyl]-1,3-oxazolidin-2-id-4-one;oxalic acid (PubChem CID 172754670) has the molecular formula C15H20N4O7S and a molecular weight of 400.41 g/mol. Its IUPAC name is 3-[2-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]oxy]ethyl]-1,3-oxazolidin-2-id-4-one;oxalic acid.

Molecular Properties

Compound Name3-[2-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]oxy]ethyl]-1,3-oxazolidin-2-id-4-one;oxalic acid
PubChem CID172754670
Molecular FormulaC15H20N4O7S
Molecular Weight400.41 g/mol
Exact Mass400.11
IUPAC Name3-[2-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]oxy]ethyl]-1,3-oxazolidin-2-id-4-one;oxalic acid
SMILESC[NH+]1CCC=C(c2nsnc2OCCN2[CH-]OCC2=O)C1.O=C(O)C(=O)O
InChIInChI=1S/C13H17N4O3S.C2H2O4/c1-16-4-2-3-10(7-16)12-13(15-21-14-12)20-6-5-17-9-19-8-11(17)18;3-1(4)2(5)6/h3,9H,2,4-8H2,1H3;(H,3,4)(H,5,6)/q-1;/p+1
InChIKeyKVVCYUFWIVVBHY-UHFFFAOYSA-O
XLogP-1.65
TPSA143.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 5-1.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]oxy]ethyl]-1,3-oxazolidin-2-id-4-one;oxalic acid with MolForge

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Related Compounds

3-[2-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]ethyl]-1,3-oxazolidin-2-id-4-one
CID 131719563
3-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]propanamide;oxalic acid
CID 67877540
N-[2-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]ethyl]acetamide;oxalic acid
CID 19612557
3-[3-(3,4-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
CID 70145759
[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl benzoate
CID 177226657
bis(3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-octyl-1,2,5-thiadiazole);oxalate
CID 19075501
3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[3-[3-[3-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole;dihydrochloride
CID 160922700
(E)-but-2-enedioic acid;3-(3-cyclohexylpropoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
CID 19075520
disodium;3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalate
CID 172689932
3-hex-3-enoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
CID 54245449
3-heptan-2-yloxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
CID 19075532
3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalic acid
CID 19016541

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]oxy]ethyl]-1,3-oxazolidin-2-id-4-one;oxalic acid?
The IUPAC name of 3-[2-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]oxy]ethyl]-1,3-oxazolidin-2-id-4-one;oxalic acid (CID 172754670) is 3-[2-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]oxy]ethyl]-1,3-oxazolidin-2-id-4-one;oxalic acid.
What is the SMILES notation for 3-[2-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]oxy]ethyl]-1,3-oxazolidin-2-id-4-one;oxalic acid?
The canonical SMILES for 3-[2-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]oxy]ethyl]-1,3-oxazolidin-2-id-4-one;oxalic acid is C[NH+]1CCC=C(c2nsnc2OCCN2[CH-]OCC2=O)C1.O=C(O)C(=O)O.
What is the InChIKey of 3-[2-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]oxy]ethyl]-1,3-oxazolidin-2-id-4-one;oxalic acid?
The InChIKey is KVVCYUFWIVVBHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17N4O3S.C2H2O4/c1-16-4-2-3-10(7-16)12-13(15-21-14-12)20-6-5-17-9-19-8-11(17)18;3-1(4)2(5)6/h3,9H,2,4-8H2,1H3;(H,3,4)(H,5,6)/q-1;/p+1.
What are the key properties of 3-[2-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]oxy]ethyl]-1,3-oxazolidin-2-id-4-one;oxalic acid?
3-[2-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]oxy]ethyl]-1,3-oxazolidin-2-id-4-one;oxalic acid has a molecular weight of 400.41 g/mol, XLogP of -1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]oxy]ethyl]-1,3-oxazolidin-2-id-4-one;oxalic acid is sourced from PubChem (CID 172754670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).