EY1

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Summary

Name:2-[(4H-1,2,4-triazol-3-yl)sulfanyl]-N-{4-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]phenyl}acetamide
Formula:C20 H24 N4 O S
Formal charge:0
Molecular weight:368.496 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-[(4H-1,2,4-triazol-3-yl)sulfanyl]-N-{4-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]phenyl}acetamide
OpenEye OEToolkits2.0.6~{N}-[4-(1-adamantyl)phenyl]-2-(4~{H}-1,2,4-triazol-3-ylsulfanyl)ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1cc(ccc1C24CC3CC(CC(C2)C3)C4)NC(=O)CSc5nncn5
InChIInChI1.03InChI=1S/C20H24N4OS/c25-18(11-26-19-21-12-22-24-19)23-17-3-1-16(2-4-17)20-8-13-5-14(9-20)7-15(6-13)10-20/h1-4,12-15H,5-11H2,(H,23,25)(H,21,22,24)/t13-,14+,15-,20-
InChIKeyInChI1.03UUKXOVBCMOZQNC-PVGDPBLGSA-N
SMILES_CANONICALCACTVS3.385O=C(CSc1[nH]cnn1)Nc2ccc(cc2)C34CC5CC(CC(C5)C3)C4
SMILESCACTVS3.385O=C(CSc1[nH]cnn1)Nc2ccc(cc2)C34CC5CC(CC(C5)C3)C4
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(ccc1C23CC4CC(C2)CC(C4)C3)NC(=O)CSc5[nH]cnn5
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1C23CC4CC(C2)CC(C4)C3)NC(=O)CSc5[nH]cnn5
170172
PDB entries from 2020-10-21