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Molecule
Masitinib
CAS: 790299-79-5 · C28H30N6OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 790299-79-5
- Molecular Formula
- C28H30N6OS
- Molecular Mass
- 498.66 g/mol
Identifiers
CAS Registry Number
790299-79-5
SMILES
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1N=c1[nH]c(-c2cccnc2)cs1
InChI Key
WJEOLQLKVOPQFV-UHFFFAOYSA-N
InChI
InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32)
Names and Synonyms
- Masitinib Common Name
- Benzamide, 4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-thiazolyl]amino]phenyl]- Synonym
- 4-[(4-Methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-thiazolyl]amino]phenyl]benzamide Synonym
- Masitinib Synonym
- Masiviera Synonym
- Masican Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 498.66 g/mol | CAS Common Chemistry |
| 498.6560000000002 g/mol | RDKit | |
| 498.656 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(C(=C1)NC2=NC(=CS2)C=3C=NC=CC3)C)C4=CC=C(C=C4)CN5CCN(C)CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32) | CAS Common Chemistry |
| InChI Key | InChIKey=WJEOLQLKVOPQFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Masitinib | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 76.62 Ų | RDKit |
| 71.84 Ų | chempirical lib | |
| LogP | 4.678720000000004 | RDKit |
| 4.6787 | RDKit | |
| Molar Refractivity | 145.4718999999998 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 498.2201805800001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 498.66 g/mol. Edit any field — others recompute live.
