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Molecule
Lurasidone
CAS: 367514-87-2 · C28H36N4O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 367514-87-2
- Molecular Formula
- C28H36N4O2S
- Molecular Mass
- 492.69 g/mol
Identifiers
CAS Registry Number
367514-87-2
SMILES
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 Key
PQXKDMSYBGKCJA-CVTJIBDQSA-N
InChI
InChI=1S/C28H36N4O2S/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/t18-,19+,20-,21-,24+,25-/m0/s1
Names and Synonyms
- Lurasidone Common Name
- 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-, (3aR,4S,7R,7aS)- Synonym
- (3aR,4S,7R,7aS)-2-[[(1R,2R)-2-[[4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl]methyl]cyclohexyl]methyl]hexahydro-4,7-methano-1H-isoindole-1,3(2H)-dione Synonym
- Lurasidone Synonym
- 2-[[(1R,2R)-2-[[4-(1,2-Benzoisothiazol-3-yl)-1-piperazinyl]methyl]cyclohexyl]methyl]hexahydro-(3aS,4R,7S,7aR)-4,7-methano-1H-isoindole-1,3(2H)-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 492.69 g/mol | CAS Common Chemistry |
| 492.68900000000025 g/mol | RDKit | |
| 492.689 g/mol | RDKit | |
| 494.575 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N(C(=O)C2C1C3CCC2C3)CC4CCCCC4CN5CCN(C6=NSC=7C=CC=CC76)CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C28H36N4O2S/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/t18-,19+,20-,21-,24+,25-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PQXKDMSYBGKCJA-CVTJIBDQSA-N | CAS Common Chemistry |
| Name | Lurasidone | CAS Common Chemistry |
| Heavy Atom Count | 35 | 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 |
| 56.75 Ų | RDKit | |
| 55.53 Ų | chempirical lib | |
| LogP | 4.255800000000003 | RDKit |
| 4.2558 | RDKit | |
| Molar Refractivity | 138.25199999999992 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6786 | RDKit |
| 0.74 | chempirical lib | |
| Exact Mass | 492.25589739200007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 492.69 g/mol. Edit any field — others recompute live.
