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Edoxaban (SSS) -Isomer

CAT: 1596-AR-E01038-01Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-E01038-01Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1255529-27-1
Synonyms
N1- (5-chloropyridin-2-yl) -N2- ((1S,2S,4S) -4- (dimethylcarbamoyl) -2- (5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamido) cyclohexyl) oxalamide
Molecular Formula
C24H30ClN7O4S
Molecular Weight
548.06
API Name
Edoxaban

Chemical Information

N1-(5-Chloro-2-pyridinyl)-N2-((1S,2S,4S)-4-((dimethylamino)carbonyl)-2-(((4,5,6,7-tetrahydro-5-methylthiazolo(5,4-c)pyridin-2-yl)carbonyl)amino)cyclohexyl)ethanediamide
CAS Number1255529-27-1
PubChem CID49822305
IUPAC NameN'-(5-chloro-2-pyridinyl)-N-[(1S,2S,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide
Molecular FormulaC24H30ClN7O4S
Molecular Weight548.1
XLogP1.4
Topological Polar Surface Area165
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count37
Formal Charge0
Complexity880
SMILES
CN1CCC2=C(C1)SC(=N2)C(=O)N[C@H]3C[C@H](CC[C@@H]3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C
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
InChIKey
HGVDHZBSSITLCT-QRTARXTBSA-N
Chemical Structure
2D Structure
2D structure of N1-(5-Chloro-2-pyridinyl)-N2-((1S,2S,4S)-4-((dimethylamino)carbonyl)-2-(((4,5,6,7-tetrahydro-5-methylthiazolo(5,4-c)pyridin-2-yl)carbonyl)amino)cyclohexyl)ethanediamide
CAS: 1255529-27-1
CID: 49822305
Formula: C24H30ClN7O4S
MW: 548.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight548.1
XLogP31.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass547.1768513
Monoisotopic Mass547.1768513
Topological Polar Surface Area165 Ų
Heavy Atom Count37
Formal Charge0
Complexity880
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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