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Lurasidone Hydrochloride
CAS: 367514-88-3 | C28H37ClN4O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
367514-88-3
Molecular Formula:
C28H37ClN4O2S
Molecular Mass:
529.15 g/mol
Names and Synonyms:
Lurasidone Hydrochloride
4,7-Methano-1H-isoindole-1,3(2H)-dione, 2-[[(1R,2R)-2-[[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]methyl]cyclohexyl]methyl]hexahydro-, hydrochloride (1:1), (3aR,4S,7R,7aS)-
4,7-Methano-1H-isoindole-1,3(2H)-dione, 2-[[(1R,2R)-2-[[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]methyl]cyclohexyl]methyl]hexahydro-, monohydrochloride, (3aR,4S,7R,7aS)-
Lurasidone hydrochloride
SM 13496
Latuda
Identifiers:
SMILES:
Cl.O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1
InChI:
InChI=1S/C28H36N4O2S.ClH/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26;/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2;1H/t18-,19+,20-,21-,24+,25-;/m0./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 | 529.15 g/mol | CAS Common Chemistry |
| 529.1500000000002 g/mol | RDKit | |
| 528.232575104 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1N(C(=O)C2C1C3CCC2C3)CC4CCCCC4CN5CCN(C6=NSC=7C=CC=CC76)CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C28H36N4O2S.ClH/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26;/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2;1H/t18-,19+,20-,21-,24+,25-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NEKCRUIRPWNMLK-SCIYSFAVSA-N | CAS Common Chemistry |
| Name | Lurasidone hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.75000000000001 Ų | RDKit |
| LogP | 4.677600000000004 | RDKit |
| Molar Refractivity | 145.4999999999998 | RDKit |
