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A1B3K

Summary
Name:(2S)-4-{[2-methoxy-5-(trifluoromethyl)phenyl]acetyl}thiomorpholine-2-carboxamide
Formula:C15 H17 F3 N2 O3 S
Formal charge:0
Formula weight:362.367 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(2S)-4-{[2-methoxy-5-(trifluoromethyl)phenyl]acetyl}thiomorpholine-2-carboxamide
OpenEye OEToolkits3.1.0.0(2~{S})-4-[2-[2-methoxy-5-(trifluoromethyl)phenyl]ethanoyl]thiomorpholine-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(Cc1cc(ccc1OC)C(F)(F)F)N1CC(SCC1)C(N)=O
InChIInChI1.06InChI=1S/C15H17F3N2O3S/c1-23-11-3-2-10(15(16,17)18)6-9(11)7-13(21)20-4-5-24-12(8-20)14(19)22/h2-3,6,12H,4-5,7-8H2,1H3,(H2,19,22)/t12-/m0/s1
InChIKeyInChI1.06DNENLOCKKIRGNY-LBPRGKRZSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(cc1CC(=O)N2CCS[C@@H](C2)C(N)=O)C(F)(F)F
SMILESCACTVS3.385COc1ccc(cc1CC(=O)N2CCS[CH](C2)C(N)=O)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits3.1.0.0COc1ccc(cc1CC(=O)N2CCS[C@@H](C2)C(=O)N)C(F)(F)F
SMILESOpenEye OEToolkits3.1.0.0COc1ccc(cc1CC(=O)N2CCSC(C2)C(=O)N)C(F)(F)F

246905

PDB entries from 2025-12-31

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