R30

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Summary

Name:N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}propanamide
Formula:C22 H21 N5 O2 S
Formal charge:0
Molecular weight:419.499 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}propanamide
OpenEye OEToolkits1.9.2N-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]propanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N(c1ccc(NC(CC)=O)cc1)Cc2cscc2)Cn3nnc4c3cccc4
InChIInChI1.03InChI=1S/C22H21N5O2S/c1-2-21(28)23-17-7-9-18(10-8-17)26(13-16-11-12-30-15-16)22(29)14-27-20-6-4-3-5-19(20)24-25-27/h3-12,15H,2,13-14H2,1H3,(H,23,28)
InChIKeyInChI1.03TWIVXCFEBRGEKY-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCC(=O)Nc1ccc(cc1)N(Cc2cscc2)C(=O)Cn3nnc4ccccc34
SMILESCACTVS3.385CCC(=O)Nc1ccc(cc1)N(Cc2cscc2)C(=O)Cn3nnc4ccccc34
SMILES_CANONICALOpenEye OEToolkits1.9.2CCC(=O)Nc1ccc(cc1)N(Cc2ccsc2)C(=O)Cn3c4ccccc4nn3
SMILESOpenEye OEToolkits1.9.2CCC(=O)Nc1ccc(cc1)N(Cc2ccsc2)C(=O)Cn3c4ccccc4nn3
171313
PDB entries from 2020-11-18