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

Systemtic Name: 4-azanyl-5-chloranyl-2-methoxy-N-[3-methoxy-1-(4-pyrimidin-2-ylsulfanylbutyl)piperidin-4-yl]benzamide hydrate Openeye Name: 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-(4-pyrimidin-2-ylsulfanylbutyl)-4-piperidyl]benzamide hydrate CAS Name: 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[4-(2-pyrimidinylthio)butyl]-4-piperidinyl]benzamide hydrate IUPAC Name: 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-(4-pyrimidin-2-ylsulfanylbutyl)piperidin-4-yl]benzamide hydrate Traditional Name: 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[4-(2-pyrimidylthio)butyl]-4-piperidyl]benzamide hydrate Formula: C22H32ClN5O4S MolecularWeight: 498.03858

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCCSC3=NC=CC=N3.O

Isomeric SMILES

COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCCSC3=NC=CC=N3.O

InChI

InChI=1S/C22H30ClN5O3S.H2O/c1-30-19-13-17(24)16(23)12-15(19)21(29)27-18-6-10-28(14-20(18)31-2)9-3-4-11-32-22-25-7-5-8-26-22;/h5,7-8,12-13,18,20H,3-4,6,9-11,14,24H2,1-2H3,(H,27,29);1H2