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IN9

Summary
Name:2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2YL)-UREIDO]-N-METHYL-3-PENTAFLUOROPHENYL-PROPIONAMIDE
Synonyms:PNU-142372
Formula:C13 H10 F5 N5 O2 S2
Formal charge:0
Formula weight:427.373 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042,3,4,5,6-pentafluoro-N-methyl-Nalpha-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]-L-phenylalaninamide
OpenEye OEToolkits1.5.0(2S)-N-methyl-3-(2,3,4,5,6-pentafluorophenyl)-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoylamino]propanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(Nc1nnc(S)s1)NC(C(=O)NC)Cc2c(F)c(F)c(F)c(F)c2F
SMILES_CANONICALCACTVS3.341CNC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc2sc(S)nn2
SMILESCACTVS3.341CNC(=O)[CH](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc2sc(S)nn2
SMILES_CANONICALOpenEye OEToolkits1.5.0CNC(=O)[C@H](Cc1c(c(c(c(c1F)F)F)F)F)NC(=O)Nc2nnc(s2)S
SMILESOpenEye OEToolkits1.5.0CNC(=O)C(Cc1c(c(c(c(c1F)F)F)F)F)NC(=O)Nc2nnc(s2)S
InChIInChI1.03InChI=1S/C13H10F5N5O2S2/c1-19-10(24)4(20-11(25)21-12-22-23-13(26)27-12)2-3-5(14)7(16)9(18)8(17)6(3)15/h4H,2H2,1H3,(H,19,24)(H,23,26)(H2,20,21,22,25)/t4-/m0/s1
InChIKeyInChI1.03HZAXNPDJVFUGDS-BYPYZUCNSA-N

222415

건을2024-07-10부터공개중

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