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KC9

Summary
Name:4-(azetidine-1-carbonyl)-N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-methyl-1H-pyrazole-5-carboxamide
Formula:C22 H19 N5 O3
Formal charge:0
Formula weight:401.418 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-(azetidine-1-carbonyl)-N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-methyl-1H-pyrazole-5-carboxamide
OpenEye OEToolkits2.0.74-(azetidin-1-ylcarbonyl)-~{N}-[3-(1,3-benzoxazol-2-yl)phenyl]-2-methyl-pyrazole-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N1CCC1)c1cnn(C)c1C(=O)Nc1cccc(c1)c1nc2ccccc2o1
InChIInChI1.03InChI=1S/C22H19N5O3/c1-26-19(16(13-23-26)22(29)27-10-5-11-27)20(28)24-15-7-4-6-14(12-15)21-25-17-8-2-3-9-18(17)30-21/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,24,28)
InChIKeyInChI1.03CZDAVTCJJVIGRW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cccc(c3)c4oc5ccccc5n4
SMILESCACTVS3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cccc(c3)c4oc5ccccc5n4
SMILES_CANONICALOpenEye OEToolkits2.0.7Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cccc(c3)c4nc5ccccc5o4
SMILESOpenEye OEToolkits2.0.7Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cccc(c3)c4nc5ccccc5o4

222415

PDB entries from 2024-07-10

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