3-butyl-2-piperidin-4-yl-4-pyrimidin-2-ylsulfanyl-benzamide hydrate

Systemtic Name: 3-butyl-2-piperidin-4-yl-4-pyrimidin-2-ylsulfanyl-benzamide hydrate Openeye Name: 3-butyl-2-(4-piperidyl)-4-pyrimidin-2-ylsulfanyl-benzamide hydrate CAS Name: 3-butyl-2-(4-piperidinyl)-4-(2-pyrimidinylthio)benzamide hydrate IUPAC Name: 3-butyl-2-piperidin-4-yl-4-pyrimidin-2-ylsulfanylbenzamide hydrate Traditional Name: 3-butyl-2-(4-piperidyl)-4-(2-pyrimidylthio)benzamide hydrate Formula: C20H28N4O2S MolecularWeight: 388.52692

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(C=CC(=C1C2CCNCC2)C(=O)N)SC3=NC=CC=N3.O

Isomeric SMILES

CCCCC1=C(C=CC(=C1C2CCNCC2)C(=O)N)SC3=NC=CC=N3.O

InChI

InChI=1S/C20H26N4OS.H2O/c1-2-3-5-15-17(26-20-23-10-4-11-24-20)7-6-16(19(21)25)18(15)14-8-12-22-13-9-14;/h4,6-7,10-11,14,22H,2-3,5,8-9,12-13H2,1H3,(H2,21,25);1H2