4-azanyl-5-chloranyl-2-methoxy-N-[3-methoxy-1-(2-pyridin-4-ylsulfanylethyl)piperidin-4-yl]benzamide hydrate

Systemtic Name: 4-azanyl-5-chloranyl-2-methoxy-N-[3-methoxy-1-(2-pyridin-4-ylsulfanylethyl)piperidin-4-yl]benzamide hydrate Openeye Name: 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[2-(4-pyridylsulfanyl)ethyl]-4-piperidyl]benzamide hydrate CAS Name: 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[2-(pyridin-4-ylthio)ethyl]-4-piperidinyl]benzamide hydrate IUPAC Name: 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-(2-pyridin-4-ylsulfanylethyl)piperidin-4-yl]benzamide hydrate Traditional Name: 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[2-(4-pyridylthio)ethyl]-4-piperidyl]benzamide hydrate Formula: C21H29ClN4O4S MolecularWeight: 468.99736

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCSC3=CC=NC=C3.O

Isomeric SMILES

COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCSC3=CC=NC=C3.O

InChI

InChI=1S/C21H27ClN4O3S.H2O/c1-28-19-12-17(23)16(22)11-15(19)21(27)25-18-5-8-26(13-20(18)29-2)9-10-30-14-3-6-24-7-4-14;/h3-4,6-7,11-12,18,20H,5,8-10,13,23H2,1-2H3,(H,25,27);1H2