Back to Search
Xanomeline
CAS: 131986-45-3 | C14H23N3OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
131986-45-3
Molecular Formula:
C14H23N3OS
Molecular Mass:
281.42 g/mol
Names and Synonyms:
Xanomeline
Pyridine, 3-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1,2,5,6-tetrahydro-1-methyl-
1,2,5-Thiadiazole, pyridine deriv.
3-[4-(Hexyloxy)-1,2,5-thiadiazol-3-yl]-1,2,5,6-tetrahydro-1-methylpyridine
LY 246708
Xanomeline
3-Hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
Identifiers:
SMILES:
CCCCCCOc1nsnc1C1=CCCN(C)C1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.42 g/mol | CAS Common Chemistry |
| 281.425 g/mol | RDKit | |
| 281.156183356 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 |
| LogP | 3.2161000000000017 | RDKit |
| Molar Refractivity | 79.63700000000004 | RDKit |
