ethyl 2-[4-nitrososulfanyl-1-(phenylmethyl)piperidin-4-yl]-2-(pyridin-3-ylcarbonylamino)ethanoate

Systemtic Name: ethyl 2-[4-nitrososulfanyl-1-(phenylmethyl)piperidin-4-yl]-2-(pyridin-3-ylcarbonylamino)ethanoate Openeye Name: ethyl 2-(1-benzyl-4-nitrososulfanyl-4-piperidyl)-2-(pyridine-3-carbonylamino)acetate CAS Name: 2-[4-(nitrosothio)-1-(phenylmethyl)-4-piperidinyl]-2-[[oxo(3-pyridinyl)methyl]amino]acetic acid ethyl ester IUPAC Name: ethyl 2-(1-benzyl-4-nitrososulfanylpiperidin-4-yl)-2-(pyridine-3-carbonylamino)acetate Traditional Name: 2-[1-benzyl-4-(nitrosothio)-4-piperidyl]-2-nicotinamido-acetic acid ethyl ester Formula: C22H26N4O4S MolecularWeight: 442.53124

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C1(CCN(CC1)CC2=CC=CC=C2)SN=O)NC(=O)C3=CN=CC=C3

Isomeric SMILES

CCOC(=O)C(C1(CCN(CC1)CC2=CC=CC=C2)SN=O)NC(=O)C3=CN=CC=C3

InChI

InChI=1S/C22H26N4O4S/c1-2-30-21(28)19(24-20(27)18-9-6-12-23-15-18)22(31-25-29)10-13-26(14-11-22)16-17-7-4-3-5-8-17/h3-9,12,15,19H,2,10-11,13-14,16H2,1H3,(H,24,27)