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

Systemtic Name: 4-azanyl-5-chloranyl-2-methoxy-N-[3-methoxy-1-(3-pyrimidin-2-ylsulfanylpropyl)piperidin-4-yl]benzamide hydrate Openeye Name: 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-(3-pyrimidin-2-ylsulfanylpropyl)-4-piperidyl]benzamide hydrate CAS Name: 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[3-(2-pyrimidinylthio)propyl]-4-piperidinyl]benzamide hydrate IUPAC Name: 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-(3-pyrimidin-2-ylsulfanylpropyl)piperidin-4-yl]benzamide hydrate Traditional Name: 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[3-(2-pyrimidylthio)propyl]-4-piperidyl]benzamide hydrate Formula: C21H30ClN5O4S MolecularWeight: 484.012

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Descriptors Computed from Structure

Canonical SMILES:

COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCSC3=NC=CC=N3.O

Isomeric SMILES

COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCSC3=NC=CC=N3.O

InChI

InChI=1S/C21H28ClN5O3S.H2O/c1-29-18-12-16(23)15(22)11-14(18)20(28)26-17-5-9-27(13-19(17)30-2)8-4-10-31-21-24-6-3-7-25-21;/h3,6-7,11-12,17,19H,4-5,8-10,13,23H2,1-2H3,(H,26,28);1H2