N-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]-2-pyrimidin-2-ylsulfanyl-ethanamide

Systemtic Name: N-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]-2-pyrimidin-2-ylsulfanyl-ethanamide Openeye Name: N-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]-2-pyrimidin-2-ylsulfanyl-acetamide CAS Name: N-[(3S)-1-(3-phenylpropyl)-3-piperidin-1-iumyl]-2-(2-pyrimidinylthio)acetamide IUPAC Name: N-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]-2-pyrimidin-2-ylsulfanylacetamide Traditional Name: N-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]-2-(2-pyrimidylthio)acetamide Formula: C20H27N4OS+ MolecularWeight: 371.51958

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C[NH+](C1)CCCC2=CC=CC=C2)NC(=O)CSC3=NC=CC=N3

Isomeric SMILES

C1C[C@@H](C[NH+](C1)CCCC2=CC=CC=C2)NC(=O)CSC3=NC=CC=N3

InChI

InChI=1S/C20H26N4OS/c25-19(16-26-20-21-11-6-12-22-20)23-18-10-5-14-24(15-18)13-4-9-17-7-2-1-3-8-17/h1-3,6-8,11-12,18H,4-5,9-10,13-16H2,(H,23,25)/p+1/t18-/m0/s1