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

Systemtic Name: N-[6-(azepan-1-yl)-5-nitro-pyrimidin-4-yl]-6-methoxy-1,3-benzothiazol-2-amine Openeye Name: N-[6-(azepan-1-yl)-5-nitro-pyrimidin-4-yl]-6-methoxy-1,3-benzothiazol-2-amine CAS Name: N-[6-(1-azepanyl)-5-nitro-4-pyrimidinyl]-6-methoxy-1,3-benzothiazol-2-amine IUPAC Name: N-[6-(azepan-1-yl)-5-nitropyrimidin-4-yl]-6-methoxy-1,3-benzothiazol-2-amine Traditional Name: [6-(azepan-1-yl)-5-nitro-pyrimidin-4-yl]-(6-methoxy-1,3-benzothiazol-2-yl)amine Formula: C18H20N6O3S MolecularWeight: 400.4548

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=C1)N=C(S2)NC3=NC=NC(=C3[N+](=O)[O-])N4CCCCCC4

Isomeric SMILES

COC1=CC2=C(C=C1)N=C(S2)NC3=NC=NC(=C3[N+](=O)[O-])N4CCCCCC4

InChI

InChI=1S/C18H20N6O3S/c1-27-12-6-7-13-14(10-12)28-18(21-13)22-16-15(24(25)26)17(20-11-19-16)23-8-4-2-3-5-9-23/h6-7,10-11H,2-5,8-9H2,1H3,(H,19,20,21,22)