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

C14H21N3O5S — CID 19075448

IUPAC3-butoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
SMILESCCCCOc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIInChI=1S/C12H19N3OS.C2H2O4/c1-3-4-8-16-12-11(13-17-14-12)10-6-5-7-15(2)9-10;3-1(4)2(5)6/h6H,3-5,7-9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyGPXZULCLMCINFE-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.59
Rot. Bonds5

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

3-butoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid (PubChem CID 19075448) has the molecular formula C14H21N3O5S and a molecular weight of 343.41 g/mol. Its IUPAC name is 3-butoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid.

Molecular Properties

Compound Name3-butoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
PubChem CID19075448
Molecular FormulaC14H21N3O5S
Molecular Weight343.41 g/mol
Exact Mass343.12
IUPAC Name3-butoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
SMILESCCCCOc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIInChI=1S/C12H19N3OS.C2H2O4/c1-3-4-8-16-12-11(13-17-14-12)10-6-5-7-15(2)9-10;3-1(4)2(5)6/h6H,3-5,7-9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyGPXZULCLMCINFE-UHFFFAOYSA-N
XLogP1.59
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
The IUPAC name of 3-butoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid (CID 19075448) is 3-butoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid.
What is the SMILES notation for 3-butoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
The canonical SMILES for 3-butoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid is CCCCOc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O.
What is the InChIKey of 3-butoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
The InChIKey is GPXZULCLMCINFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS.C2H2O4/c1-3-4-8-16-12-11(13-17-14-12)10-6-5-7-15(2)9-10;3-1(4)2(5)6/h6H,3-5,7-9H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3-butoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
3-butoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid has a molecular weight of 343.41 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid is sourced from PubChem (CID 19075448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).