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Molecule
Edoxaban
CAS: 480449-70-5 · C24H30ClN7O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 480449-70-5
- Molecular Formula
- C24H30ClN7O4S
- Molecular Mass
- 548.07 g/mol
Identifiers
CAS Registry Number
480449-70-5
SMILES
CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1
InChI Key
HGVDHZBSSITLCT-JLJPHGGASA-N
InChI
InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1
Names and Synonyms
- Edoxaban Synonym
- Ethanediamide, N1-(5-chloro-2-pyridinyl)-N2-[(1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-[[(4,5,6,7-tetrahydro-5-methylthiazolo[5,4-c]pyridin-2-yl)carbonyl]amino]cyclohexyl]- Synonym
- Ethanediamide, N-(5-chloro-2-pyridinyl)-N′-[(1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-[[(4,5,6,7-tetrahydro-5-methylthiazolo[5,4-c]pyridin-2-yl)carbonyl]amino]cyclohexyl]- Synonym
- N1-(5-Chloro-2-pyridinyl)-N2-[(1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-[[(4,5,6,7-tetrahydro-5-methylthiazolo[5,4-c]pyridin-2-yl)carbonyl]amino]cyclohexyl]ethanediamide Synonym
- Edoxaban Synonym
- DU 176 Synonym
- N-(5-Chloropyridin-2-yl)-N′-[(1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-[[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino]cyclohexyl]ethanediamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 548.07 g/mol | CAS Common Chemistry |
| 548.0690000000001 g/mol | RDKit | |
| 548.069 g/mol | RDKit | |
| 549.952 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=NC=C(Cl)C=C1)C(=O)NC2CCC(C(=O)N(C)C)CC2NC(=O)C3=NC4=C(S3)CN(C)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HGVDHZBSSITLCT-JLJPHGGASA-N | CAS Common Chemistry |
| Name | Edoxaban | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 136.63 Ų | RDKit |
| 135.11 Ų | chempirical lib | |
| LogP | 1.2896000000000014 | RDKit |
| 1.2896 | RDKit | |
| Molar Refractivity | 139.24859999999995 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 547.17685112 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 548.07 g/mol. Edit any field — others recompute live.
