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Molecule
Olanzapine
CAS: 132539-06-1 · C17H20N4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 132539-06-1
- Molecular Formula
- C17H20N4S
- Molecular Mass
- 312.44 g/mol
Identifiers
CAS Registry Number
132539-06-1
SMILES
Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
InChI Key
KVWDHTXUZHCGIO-UHFFFAOYSA-N
InChI
InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
Names and Synonyms
- Olanzapine Synonym
- 10H-Thieno[2,3-b][1,5]benzodiazepine, 2-methyl-4-(4-methyl-1-piperazinyl)- Synonym
- 2-Methyl-4-(4-methyl-1-piperazinyl)-10H-thieno[2,3-b][1,5]benzodiazepine Synonym
- Olanzapine Synonym
- LY 170053 Synonym
- Zyprexa Synonym
- Lanzac Synonym
- Oleanz Synonym
- Oltal Synonym
- Oliza Synonym
- Integrol Synonym
- Olenz Synonym
- Olimelt Synonym
- Olanz Synonym
- Zyprexa-Velotab Synonym
- Oferta Synonym
- Zolafren Flas Synonym
- Arenbil Synonym
- Zolafren Synonym
- ADAMED Synonym
- Zyprobiox Synonym
- Rexapin Synonym
- Prexal Synonym
- 2-Methyl-10-(4-methyl-piperazin-1-yl)-4H-3-thia-4,9-diaza-benzo[f]azulene Synonym
- Olazax Disperzi Synonym
- Olazax Synonym
- Olansek Synonym
- Zalasta Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.44 g/mol | CAS Common Chemistry |
| 312.4420000000001 g/mol | RDKit | |
| 312.442 g/mol | RDKit | |
| 312.435 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=2C=CC=CC2NC=3SC(=CC3C1N4CCN(C)CC4)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KVWDHTXUZHCGIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195 °C | CAS Common Chemistry |
| Name | Olanzapine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 30.870000000000005 Ų | RDKit |
| 30.87 Ų | RDKit | |
| LogP | 3.4392200000000033 | RDKit |
| 3.4392 | RDKit | |
| Molar Refractivity | 94.04770000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3529 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 312.14086764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 312.44 g/mol. Edit any field — others recompute live.
