Edoxaban

C₂₄H₃₀ClN₇O₄SCAS 480449-70-5548.06 g/mol

Open in Covalent MOL file

Amide Aryl halide Tertiary amine

Properties

Molecular formula: C₂₄H₃₀ClN₇O₄S
Molar mass: 548.06 g/mol
Exact mass: 547.1769 Da
pKa: 6.7
logP: 1.29Crippen estimate
Polar surface area: 136.6 Å²
H-bond donors / acceptors: 3 / 8
Rotatable bonds: 5
Stereocentres: R, S, Sin SMILES atom order

Hazards

Warning

H373 May causes damage to organs through prolonged or repeated exposure100% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P319, P501

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

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

Similar compounds

5-Methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid hydrochloride720720-96-733 % similar Ethyl 2-((5-chloropyridin-2-yl)amino)-2-oxoacetate349125-08-232 % similar ((5-Chloropyridin-2-yl)amino)(oxo)acetic acid552850-73-431 % 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

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