Amg-517

HCID 16007367

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Basic information

CAS: 659730-32-2
Standard SMILES: CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1
InChIKey: YUTIXVXZQIQWGY-UHFFFAOYSA-N
Molecular formula: C20H13F3N4O2S
Average molar mass: 430.4 g/mol
Monoisotopic mass: 430.07113133

Names & identifiers

Preferred name: Amg-517
IUPAC: N-[4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
English name: Amg 517
Molecular formula: C20H13F3N4O2S
Molecular weight: 430.4

Names & synonyms

AMG-517659730-32-2AMG 517AMG517Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)-DTXSID90216178172V4FBZ75N-[4-({6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)-1,3-benzothiazol-2-yl]acetamideN-(4-((6-(4-(trifluoromethyl)phenyl)pyrimidin-4-yl)oxy)-1,3-benzothiazol-2-yl)acetamideRefChem:111927DTXCID90138669N-(4-((6-(4-(trifluoromethyl)phenyl)pyrimidin-4-yl)oxy)benzo[d]thiazol-2-yl)acetamide

Show more names

CS-691AM -517AMG-517 ，S7115AMG 517, 10 mM in DMSON-[4-[[6-[4-(Trifluoromethyl)phenyl]-4-pyrimidinyl]oxy]-2-benzothiazolyl]acetamideAcetaMide, N-[4-[[6-[4-(trifluoroMethyl)phenyl]-4-pyriMidinyl]oxy]-2-benzothiazolyl]-N-[4-[[6-[4-(Trifluoromethyl)phenyl]-4-pyrimidinyl]oxy]-2-benzothiazolyl]acetamide AMG517

N-[4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamideMFCD14584859CHEMBL229430BDBM20557HMS3886D11s7115CS-0980BD-0082

Database identifiers

CAS: 659730-32-2
PubChem CID: 16007367
DTXSID: DTXSID90216178
ChEMBL: CHEMBL229430
UNII: 172V4FBZ75
Nikkaji: J3.756.569E

Properties

Computed structural properties

XLogP: 4.6
Topological polar surface area: 105 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 9
Rotatable bonds: 4
Heavy atoms: 30
Formal charge: 0
Complexity: 603

Physicochemical properties

Melting point: 227 ℃ · 227℃
Density: 1.458 · 1.458
storage temp.: -20 °C · Store at -20°C
solubility: 21.5 mg/mL · ≥21.5 mg/mL in DMSO; insoluble in H2O; ≥4.93 mg/mL in EtOH
form: solid
pka: 10.19 · 10.19±0.70(Predicted)
color: White to off-white
InChI: 1S/C20H13F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-10H,1H3,(H,26,27,28)
InChIKey: YUTIXVXZQIQWGY-UHFFFAOYSA-N
SMILES: FC(F)(F)c1ccc(cc1)c2ncnc(c2)Oc3c4nc([s]c4ccc3)NC(=O)C
FDA UNII: 172 V4FBZ75 · 172V4FBZ75
UNSPSC Code: 12352200 · 12352200
NACRES: 77 · NA.77
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids