2-(1-adamantyl)-N-[4-(3-morpholin-4-yl-4-nitro-phenyl)piperazin-1-yl]carbothioyl-ethanamide

Systemtic Name: 2-(1-adamantyl)-N-[4-(3-morpholin-4-yl-4-nitro-phenyl)piperazin-1-yl]carbothioyl-ethanamide Openeye Name: 2-(1-adamantyl)-N-[4-(3-morpholino-4-nitro-phenyl)piperazine-1-carbothioyl]acetamide CAS Name: 2-(1-adamantyl)-N-[[4-[3-(4-morpholinyl)-4-nitrophenyl]-1-piperazinyl]-sulfanylidenemethyl]acetamide IUPAC Name: 2-(1-adamantyl)-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]acetamide Traditional Name: 2-(1-adamantyl)-N-[4-(3-morpholino-4-nitro-phenyl)piperazine-1-carbothioyl]acetamide Formula: C27H37N5O4S MolecularWeight: 527.67878

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC(=C(C=C2)[N+](=O)[O-])N3CCOCC3)C(=S)NC(=O)CC45CC6CC(C4)CC(C6)C5

Isomeric SMILES

C1CN(CCN1C2=CC(=C(C=C2)[N+](=O)[O-])N3CCOCC3)C(=S)NC(=O)CC45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C27H37N5O4S/c33-25(18-27-15-19-11-20(16-27)13-21(12-19)17-27)28-26(37)31-5-3-29(4-6-31)22-1-2-23(32(34)35)24(14-22)30-7-9-36-10-8-30/h1-2,14,19-21H,3-13,15-18H2,(H,28,33,37)