N-[(2S)-butan-2-yl]-2-[4-oxidanylidene-3-(3-piperidin-1-ium-1-ylpropyl)quinazolin-2-yl]sulfanyl-ethanamide

Systemtic Name: N-[(2S)-butan-2-yl]-2-[4-oxidanylidene-3-(3-piperidin-1-ium-1-ylpropyl)quinazolin-2-yl]sulfanyl-ethanamide Openeye Name: N-[(1S)-1-methylpropyl]-2-[4-oxo-3-(3-piperidin-1-ium-1-ylpropyl)quinazolin-2-yl]sulfanyl-acetamide CAS Name: N-[(2S)-butan-2-yl]-2-[[4-oxo-3-[3-(1-piperidin-1-iumyl)propyl]-2-quinazolinyl]thio]acetamide IUPAC Name: N-[(2S)-butan-2-yl]-2-[4-oxo-3-(3-piperidin-1-ium-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide Traditional Name: 2-[[4-keto-3-(3-piperidin-1-ium-1-ylpropyl)quinazolin-2-yl]thio]-N-[(1S)-1-methylpropyl]acetamide Formula: C22H33N4O2S+ MolecularWeight: 417.58802

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)NC(=O)CSC1=NC2=CC=CC=C2C(=O)N1CCC[NH+]3CCCCC3

Isomeric SMILES

CC[C@H](C)NC(=O)CSC1=NC2=CC=CC=C2C(=O)N1CCC[NH+]3CCCCC3

InChI

InChI=1S/C22H32N4O2S/c1-3-17(2)23-20(27)16-29-22-24-19-11-6-5-10-18(19)21(28)26(22)15-9-14-25-12-7-4-8-13-25/h5-6,10-11,17H,3-4,7-9,12-16H2,1-2H3,(H,23,27)/p+1/t17-/m0/s1