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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]-, 4-Methylbenzenesulfonate, Hydrate (1:1:1)
CAS: 1229194-11-9 | C31H40ClN7O8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1229194-11-9
Molecular Formula:
C31H40ClN7O8S2
Molecular Mass:
738.29 g/mol
Names and Synonyms:
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]-, 4-Methylbenzenesulfonate, Hydrate (1:1:1)
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]-, 4-methylbenzenesulfonate, hydrate (1:1:1)
N-(5-Chloropyridin-2-yl)-N′-((1S,2R,4S)-4-[(dimethyl amino)carbonyl]-2-[[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino]cyclohexyl)ethanediamide p-toluenesulfonate monohydrate
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 mono(p-toluenesulfonate) monohydrate
Edoxaban tosylate hydrate
Edoxaban tosylate monohydrate
Identifiers:
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.Cc1ccc(S(=O)(=O)O)cc1.O
InChI:
InChI=1S/C24H30ClN7O4S.C7H8O3S.H2O/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;1-6-2-4-7(5-3-6)11(8,9)10;/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34);2-5H,1H3,(H,8,9,10);1H2/t13-,15-,17+;;/m0../s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 738.29 g/mol | CAS Common Chemistry |
| 738.2890000000001 g/mol | RDKit | |
| 737.2068309200001 g/mol | RDKit | |
| 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.O=S(=O)(O)C1=CC=C(C=C1)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C24H30ClN7O4S.C7H8O3S.H2O/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;1-6-2-4-7(5-3-6)11(8,9)10;/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34);2-5H,1H3,(H,8,9,10);1H2/t13-,15-,17+;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PSMMNJNZVZZNOI-SJILXJHISA-N | CAS Common Chemistry |
| Name | 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]-, 4-methylbenzenesulfonate, hydrate (1:1:1) | CAS Common Chemistry |
| Heavy Atom Count | 49 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 222.49999999999997 Ų | RDKit |
| LogP | 1.7066200000000027 | RDKit |
| Molar Refractivity | 183.85599999999963 | RDKit |
