N-[5-nitro-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-2-amine

Systemtic Name: N-[5-nitro-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-2-amine Openeye Name: N-[6-(4-benzylpiperazin-1-yl)-5-nitro-pyrimidin-4-yl]-1,3-benzothiazol-2-amine CAS Name: N-[5-nitro-6-[4-(phenylmethyl)-1-piperazinyl]-4-pyrimidinyl]-1,3-benzothiazol-2-amine IUPAC Name: N-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-1,3-benzothiazol-2-amine Traditional Name: 1,3-benzothiazol-2-yl-[6-(4-benzylpiperazino)-5-nitro-pyrimidin-4-yl]amine Formula: C22H21N7O2S MolecularWeight: 447.51284

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC=CC=C2)C3=C(C(=NC=N3)NC4=NC5=CC=CC=C5S4)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCN1CC2=CC=CC=C2)C3=C(C(=NC=N3)NC4=NC5=CC=CC=C5S4)[N+](=O)[O-]

InChI

InChI=1S/C22H21N7O2S/c30-29(31)19-20(26-22-25-17-8-4-5-9-18(17)32-22)23-15-24-21(19)28-12-10-27(11-13-28)14-16-6-2-1-3-7-16/h1-9,15H,10-14H2,(H,23,24,25,26)