3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propoxy-1,2,5-thiadiazole;oxalic acid

C13H19N3O5S — CID 19075246

IUPAC3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propoxy-1,2,5-thiadiazole;oxalic acid
SMILESCCCOc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIInChI=1S/C11H17N3OS.C2H2O4/c1-3-7-15-11-10(12-16-13-11)9-5-4-6-14(2)8-9;3-1(4)2(5)6/h5H,3-4,6-8H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyABAUZZHICDLXNZ-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.20
Rot. Bonds4

About 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propoxy-1,2,5-thiadiazole;oxalic acid

3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propoxy-1,2,5-thiadiazole;oxalic acid (PubChem CID 19075246) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propoxy-1,2,5-thiadiazole;oxalic acid.

Molecular Properties

Compound Name3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propoxy-1,2,5-thiadiazole;oxalic acid
PubChem CID19075246
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC Name3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propoxy-1,2,5-thiadiazole;oxalic acid
SMILESCCCOc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIInChI=1S/C11H17N3OS.C2H2O4/c1-3-7-15-11-10(12-16-13-11)9-5-4-6-14(2)8-9;3-1(4)2(5)6/h5H,3-4,6-8H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyABAUZZHICDLXNZ-UHFFFAOYSA-N
XLogP1.20
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propoxy-1,2,5-thiadiazole;oxalic acid?
The IUPAC name of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propoxy-1,2,5-thiadiazole;oxalic acid (CID 19075246) is 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propoxy-1,2,5-thiadiazole;oxalic acid.
What is the SMILES notation for 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propoxy-1,2,5-thiadiazole;oxalic acid?
The canonical SMILES for 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propoxy-1,2,5-thiadiazole;oxalic acid is CCCOc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O.
What is the InChIKey of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propoxy-1,2,5-thiadiazole;oxalic acid?
The InChIKey is ABAUZZHICDLXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS.C2H2O4/c1-3-7-15-11-10(12-16-13-11)9-5-4-6-14(2)8-9;3-1(4)2(5)6/h5H,3-4,6-8H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propoxy-1,2,5-thiadiazole;oxalic acid?
3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propoxy-1,2,5-thiadiazole;oxalic acid has a molecular weight of 329.38 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propoxy-1,2,5-thiadiazole;oxalic acid is sourced from PubChem (CID 19075246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).