1-[4-(1-adamantylcarbonyl)-3-methyl-piperazin-1-yl]-5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one

Systemtic Name: 1-[4-(1-adamantylcarbonyl)-3-methyl-piperazin-1-yl]-5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one Openeye Name: 1-[4-(adamantane-1-carbonyl)-3-methyl-piperazin-1-yl]-5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one CAS Name: 1-[4-[1-adamantyl(oxo)methyl]-3-methyl-1-piperazinyl]-5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]thio]-1-pentanone IUPAC Name: 1-[4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]-5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one Traditional Name: 1-[4-(adamantane-1-carbonyl)-3-methyl-piperazino]-5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]thio]pentan-1-one Formula: C36H45N5O3S MolecularWeight: 627.8392

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CCN1C(=O)C23CC4CC(C2)CC(C4)C3)C(=O)CCCCSC5=NN=C(N5C6=CC=C(C=C6)OC)C7=CC=CC=C7

Isomeric SMILES

CC1CN(CCN1C(=O)C23CC4CC(C2)CC(C4)C3)C(=O)CCCCSC5=NN=C(N5C6=CC=C(C=C6)OC)C7=CC=CC=C7

InChI

InChI=1S/C36H45N5O3S/c1-25-24-39(15-16-40(25)34(43)36-21-26-18-27(22-36)20-28(19-26)23-36)32(42)10-6-7-17-45-35-38-37-33(29-8-4-3-5-9-29)41(35)30-11-13-31(44-2)14-12-30/h3-5,8-9,11-14,25-28H,6-7,10,15-24H2,1-2H3