3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole;oxalic acid

C25H41N3O10S — CID 67770196

IUPAC3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole;oxalic acid
SMILESCCCCCCOc1nsnc1C1C2CCN(CC2)C1OCCCCCC.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C21H37N3O2S.2C2H2O4/c1-3-5-7-9-15-25-20-19(22-27-23-20)18-17-11-13-24(14-12-17)21(18)26-16-10-8-6-4-2;2*3-1(4)2(5)6/h17-18,21H,3-16H2,1-2H3;2*(H,3,4)(H,5,6)
InChIKeyZGJLZWOIHNDAGH-UHFFFAOYSA-N
MW575.68 g/mol
LogP3.54
Rot. Bonds13

About 3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole;oxalic acid

3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole;oxalic acid (PubChem CID 67770196) has the molecular formula C25H41N3O10S and a molecular weight of 575.68 g/mol. Its IUPAC name is 3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole;oxalic acid.

Molecular Properties

Compound Name3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole;oxalic acid
PubChem CID67770196
Molecular FormulaC25H41N3O10S
Molecular Weight575.68 g/mol
Exact Mass575.25
IUPAC Name3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole;oxalic acid
SMILESCCCCCCOc1nsnc1C1C2CCN(CC2)C1OCCCCCC.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C21H37N3O2S.2C2H2O4/c1-3-5-7-9-15-25-20-19(22-27-23-20)18-17-11-13-24(14-12-17)21(18)26-16-10-8-6-4-2;2*3-1(4)2(5)6/h17-18,21H,3-16H2,1-2H3;2*(H,3,4)(H,5,6)
InChIKeyZGJLZWOIHNDAGH-UHFFFAOYSA-N
XLogP3.54
TPSA196.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.68
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole
CID 22401385
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-hexoxy-1,2,5-thiadiazole;but-2-enedioic acid
CID 70199408
3-hexoxy-4-(1,2,3,4-tetrahydropyridin-2-yl)-1,2,5-thiadiazole
CID 19417671
3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexoxy-1,2,5-thiadiazole
CID 10686503
3-heptoxy-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,5-thiadiazole;2,2,2-trifluoroacetic acid
CID 19804288
3-chloro-4-pentoxy-1,2,5-thiadiazole
CID 10703512
4-decoxythiolane-3-carboxylic acid
CID 18953022
3-hexoxythiolane-2-carboxylic acid
CID 18953096
3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-pentoxy-1,2,5-thiadiazole
CID 10827730
3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalic acid
CID 19016541
2-amino-3-octoxybenzoic acid
CID 113333300
2-dodecoxybenzoic acid;nickel
CID 87443191

Frequently Asked Questions

What is the IUPAC name of 3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole;oxalic acid?
The IUPAC name of 3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole;oxalic acid (CID 67770196) is 3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole;oxalic acid.
What is the SMILES notation for 3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole;oxalic acid?
The canonical SMILES for 3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole;oxalic acid is CCCCCCOc1nsnc1C1C2CCN(CC2)C1OCCCCCC.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of 3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole;oxalic acid?
The InChIKey is ZGJLZWOIHNDAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O2S.2C2H2O4/c1-3-5-7-9-15-25-20-19(22-27-23-20)18-17-11-13-24(14-12-17)21(18)26-16-10-8-6-4-2;2*3-1(4)2(5)6/h17-18,21H,3-16H2,1-2H3;2*(H,3,4)(H,5,6).
What are the key properties of 3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole;oxalic acid?
3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole;oxalic acid has a molecular weight of 575.68 g/mol, XLogP of 3.54, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole;oxalic acid is sourced from PubChem (CID 67770196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).