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Molecule
Xanomeline
CAS: 131986-45-3 · C14H23N3OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 131986-45-3
- Molecular Formula
- C14H23N3OS
- Molecular Mass
- 281.42 g/mol
Identifiers
CAS Registry Number
131986-45-3
SMILES
CCCCCCOc1nsnc1C1=CCCN(C)C1
InChI Key
JOLJIIDDOBNFHW-UHFFFAOYSA-N
InChI
InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3
Names and Synonyms
- Xanomeline Common Name
- Pyridine, 3-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1,2,5,6-tetrahydro-1-methyl- Synonym
- 1,2,5-Thiadiazole, pyridine deriv. Synonym
- 3-[4-(Hexyloxy)-1,2,5-thiadiazol-3-yl]-1,2,5,6-tetrahydro-1-methylpyridine Synonym
- LY 246708 Synonym
- Xanomeline Synonym
- 3-Hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.42 g/mol | CAS Common Chemistry |
| 281.425 g/mol | RDKit | |
| Canonical SMILES | N=1SN=C(C1OCCCCCC)C2=CCCN(C)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JOLJIIDDOBNFHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Xanomeline | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.25000000000001 Ų | RDKit |
| 38.25 Ų | RDKit | |
| LogP | 3.2161000000000017 | RDKit |
| 3.2161 | RDKit | |
| Molar Refractivity | 79.63700000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| Exact Mass | 281.156183356 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 281.42 g/mol. Edit any field — others recompute live.
