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

C16H25N3O5S — CID 18920248

IUPAC3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
SMILESCCCCCCOc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIInChI=1S/C14H23N3OS.C2H2O4/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12;3-1(4)2(5)6/h8H,3-7,9-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyZJOUESNWCLASJP-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.37
Rot. Bonds7

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

3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid (PubChem CID 18920248) has the molecular formula C16H25N3O5S and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid.

Molecular Properties

Compound Name3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
PubChem CID18920248
Molecular FormulaC16H25N3O5S
Molecular Weight371.46 g/mol
Exact Mass371.15
IUPAC Name3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
SMILESCCCCCCOc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIInChI=1S/C14H23N3OS.C2H2O4/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12;3-1(4)2(5)6/h8H,3-7,9-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyZJOUESNWCLASJP-UHFFFAOYSA-N
XLogP2.37
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.37
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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Related Compounds

Xanomeline
CID 60809
Xanomeline Tartrate
CID 71456
1-Methyl-5-(4-(pentyloxy)-1,2,5-thiadiazol-3-yl)-1,2,3,6-tetrahydropyridine
CID 18920330
3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentoxy-1,2,5-thiadiazole;oxalic acid
CID 19075259
(Z)-but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(4-methylpentoxy)-1,2,5-thiadiazole
CID 44313016
12-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]dodecan-1-ol;hydrochloride
CID 9909907
2-[2-[2-[2-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol
CID 10109893
12-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]dodecyl acetate;hydrochloride
CID 10226456
1-Methyl-5-(4-octyloxy-[1,2,5]thiadiazol-3-yl)-1,2,3,6-tetrahydro-pyridine; oxalic acid
CID 18920317
Xanomeline Impurity 2
CID 18920353
(E)-but-2-enedioic acid;3-hexan-2-yloxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
CID 19075224
3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propoxy-1,2,5-thiadiazole;oxalic acid
CID 19075246

Frequently Asked Questions

What is the IUPAC name of 3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
The IUPAC name of 3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid (CID 18920248) is 3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid.
What is the SMILES notation for 3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
The canonical SMILES for 3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid is CCCCCCOc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O.
What is the InChIKey of 3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
The InChIKey is ZJOUESNWCLASJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS.C2H2O4/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12;3-1(4)2(5)6/h8H,3-7,9-11H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid has a molecular weight of 371.46 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid is sourced from PubChem (CID 18920248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).