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Tiapride Hydrochloride
CAS: 51012-33-0 | C15H25ClN2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51012-33-0
Molecular Formula:
C15H25ClN2O4S
Molecular Mass:
364.90 g/mol
Names and Synonyms:
Tiapride Hydrochloride
Benzamide, N-[2-(diethylamino)ethyl]-2-methoxy-5-(methylsulfonyl)-, hydrochloride (1:1)
Benzamide, N-[2-(diethylamino)ethyl]-2-methoxy-5-(methylsulfonyl)-, monohydrochloride
Tiapride hydrochloride
Luxoben
Tiapridal
Italprid
Gramalil
Tiapridex
Sereprile
Identifiers:
SMILES:
CCN(CC)CCN=C(O)c1cc(S(C)(=O)=O)ccc1OC.Cl
InChI:
InChI=1S/C15H24N2O4S.ClH/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3;/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18);1H
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 | 364.90 g/mol | CAS Common Chemistry |
| 364.89500000000004 g/mol | RDKit | |
| 364.12235596 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(NCCN(CC)CC)C1=CC(=CC=C1OC)S(=O)(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H24N2O4S.ClH/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3;/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18);1H | CAS Common Chemistry |
| InChI Key | InChIKey=OTFDPNXIVHBTKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tiapride hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.2 Ų | RDKit |
| LogP | 2.1669000000000005 | RDKit |
| Molar Refractivity | 95.17260000000006 | RDKit |
