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Molecule
(1,1-Dioxido-4-Thiomorpholinyl)[6-[[3-(4-Fluorophenyl)-5-Methyl-4-Isoxazolyl]Methoxy]-3-Pyridinyl]Methanone
CAS: 1159600-41-5 · C21H20FN3O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1159600-41-5
- Molecular Formula
- C21H20FN3O5S
- Molecular Mass
- 445.47 g/mol
Identifiers
CAS Registry Number
1159600-41-5
SMILES
Cc1onc(-c2ccc(F)cc2)c1COc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1
InChI Key
VCGRFBXVSFAGGA-UHFFFAOYSA-N
InChI
InChI=1S/C21H20FN3O5S/c1-14-18(20(24-30-14)15-2-5-17(22)6-3-15)13-29-19-7-4-16(12-23-19)21(26)25-8-10-31(27,28)11-9-25/h2-7,12H,8-11,13H2,1H3
Names and Synonyms
- (1,1-Dioxido-4-Thiomorpholinyl)[6-[[3-(4-Fluorophenyl)-5-Methyl-4-Isoxazolyl]Methoxy]-3-Pyridinyl]Methanone Synonym
- Methanone, (1,1-dioxido-4-thiomorpholinyl)[6-[[3-(4-fluorophenyl)-5-methyl-4-isoxazolyl]methoxy]-3-pyridinyl]- Synonym
- (1,1-Dioxido-4-thiomorpholinyl)[6-[[3-(4-fluorophenyl)-5-methyl-4-isoxazolyl]methoxy]-3-pyridinyl]methanone Synonym
- (1,1-Dioxo-4-thiomorpholinyl)[6-[[3-(4-fluorophenyl)-5-methylisoxazol-4-yl]methoxy]pyridin-3-yl]methanone Synonym
- Basmisanil Synonym
- RG 1662 Synonym
- (1,1-Dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyridin-3-yl]methanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 445.47 g/mol | CAS Common Chemistry |
| 445.47200000000026 g/mol | RDKit | |
| 445.472 g/mol | RDKit | |
| 446.473 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CN=C(OCC=2C(=NOC2C)C=3C=CC(F)=CC3)C=C1)N4CCS(=O)(=O)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20FN3O5S/c1-14-18(20(24-30-14)15-2-5-17(22)6-3-15)13-29-19-7-4-16(12-23-19)21(26)25-8-10-31(27,28)11-9-25/h2-7,12H,8-11,13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VCGRFBXVSFAGGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (1,1-Dioxido-4-thiomorpholinyl)[6-[[3-(4-fluorophenyl)-5-methyl-4-isoxazolyl]methoxy]-3-pyridinyl]methanone | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 102.60000000000001 Ų | RDKit |
| 102.6 Ų | RDKit | |
| LogP | 2.633720000000001 | RDKit |
| 2.6337 | RDKit | |
| Molar Refractivity | 109.76030000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| Exact Mass | 445.11076996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 445.47 g/mol. Edit any field — others recompute live.
