chempirical

Edoxaban tosylate hydrate

C31H40ClN7O8S2CAS 1229194-11-9738.27 g/mol

Open in Covalent MOL file
NNONHONHNOOHNClNSSOOOHH2O
AmideAryl halideSulfonic acidTertiary amine

Properties

Molecular formula
C31H40ClN7O8S2
Molar mass
738.27 g/mol
Exact mass
737.2068 Da
logP
1.71Crippen estimate
Polar surface area
222.5 Ų
H-bond donors / acceptors
4 / 10
Rotatable bonds
6
Stereocentres
R, S, Sin SMILES atom order

Identifiers

CAS 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
InChIKey
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • 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 monohydrate

Work with Edoxaban tosylate hydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

P-Toluenesulfonic acid104-15-4Free acid Edoxaban480449-70-5Free base Sodium P-toluenesulfonate657-84-1Salt Pyridinium P-toluenesulfonate24057-28-1Salt Collidinium P-toluenesulfonate59229-09-3Salt Ferric P-toluenesulfonate77214-82-5Salt Trump IR134127-48-3Salt Glycine benzyl ester p-tosylate1738-76-7Salt L-Alanine benzyl ester tosylate42854-62-6Salt L-Aspartic acid dibenzyl ester tosylate2886-33-1Salt Valine benzyl ester 4-toluenesulfonate16652-76-9Salt L-Leucine benzyl ester p-toluenesulfonate1738-77-8Salt

Similar compounds

Edoxaban tosylate480449-71-697 % similar Edoxaban tosylate912273-65-597 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook