chempirical

Edoxaban

C24H30ClN7O4SCAS 480449-70-5548.06 g/mol

Open in Covalent MOL file
NNONHONHNOOHNClNS
AmideAryl halideTertiary amine

Properties

Molecular formula
C24H30ClN7O4S
Molar mass
548.06 g/mol
Exact mass
547.1769 Da
logP
1.29Crippen estimate
Polar surface area
136.6 Ų
H-bond donors / acceptors
3 / 8
Rotatable bonds
5
Stereocentres
R, S, Sin SMILES atom order

Identifiers

CAS 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
InChIKey
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

Weigh it out

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

Names and synonyms

5 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]-
  • 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]-
  • 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
  • DU 176
  • 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

Work with Edoxaban

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.

Edoxaban tosylate480449-71-6Salt Edoxaban tosylate912273-65-5Salt Edoxaban tosylate hydrate1229194-11-9Salt

Similar compounds

Ethyl 2-((5-chloropyridin-2-yl)amino)-2-oxoacetate349125-08-232 % similar Ethyl 2-((5-chloropyridin-2-yl)amino)-2-oxoacetate hydrochloride1243308-37-331 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook