chempirical
Back to Search

Molecule

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

Identifiers

CAS Registry Number

1229194-11-9

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 Key

PSMMNJNZVZZNOI-SJILXJHISA-N

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

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) 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]-, 4-methylbenzenesulfonate, hydrate (1:1:1) Synonym
  • 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 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 mono(p-toluenesulfonate) monohydrate Synonym
  • Edoxaban tosylate hydrate Synonym
  • Edoxaban tosylate monohydrate Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 738.29 g/mol CAS Common Chemistry
738.2890000000001 g/mol RDKit
738.289 g/mol RDKit
740.165 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.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
222.5 Ų RDKit
230.71 Ų chempirical lib
LogP 1.7066200000000027 RDKit
1.7066 RDKit
Molar Refractivity 183.85599999999963 cm³/mol RDKit
Ring Count 5 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.4194 RDKit
Exact Mass 737.2068309200001 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

Convert

Quick conversion

MW = 738.29 g/mol. Edit any field — others recompute live.

Recent Searches

Acetone
Ethanol
↑ ↓ Navigate
esc Close