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J30

Summary
Name:4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-oxobutane-1-thiol
Formula:C19 H24 N2 O S
Formal charge:0
Formula weight:328.472 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-sulfanylbutan-1-one
OpenEye OEToolkits1.7.01-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-sulfanyl-butan-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N3CCN(Cc1cccc2c1cccc2)CC3)CCCS
SMILES_CANONICALCACTVS3.370SCCCC(=O)N1CCN(CC1)Cc2cccc3ccccc23
SMILESCACTVS3.370SCCCC(=O)N1CCN(CC1)Cc2cccc3ccccc23
SMILES_CANONICALOpenEye OEToolkits1.7.0c1ccc2c(c1)cccc2CN3CCN(CC3)C(=O)CCCS
SMILESOpenEye OEToolkits1.7.0c1ccc2c(c1)cccc2CN3CCN(CC3)C(=O)CCCS
InChIInChI1.03InChI=1S/C19H24N2OS/c22-19(9-4-14-23)21-12-10-20(11-13-21)15-17-7-3-6-16-5-1-2-8-18(16)17/h1-3,5-8,23H,4,9-15H2
InChIKeyInChI1.03KGVPRVVVECAVEV-UHFFFAOYSA-N

218853

PDB entries from 2024-04-24

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