1-bromanylbutane; 3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one; hydrate

Systemtic Name: 1-bromanylbutane; 3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one; hydrate Openeye Name: 1-bromobutane; 3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one; hydrate CAS Name: 1-bromobutane; 3-[(4-methyl-1-piperazinyl)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one; hydrate IUPAC Name: 1-bromobutane; 3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one; hydrate Traditional Name: 1-bromobutane; 3-[(4-methylpiperazino)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one; hydrate Formula: C25H36BrN3O2S MolecularWeight: 522.54124

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Descriptors Computed from Structure

Canonical SMILES:

CCCCBr.CN1CCN(CC1)CC2C(SC3=CC=CC=C3NC2=O)C4=CC=CC=C4.O

Isomeric SMILES

CCCCBr.CN1CCN(CC1)CC2C(SC3=CC=CC=C3NC2=O)C4=CC=CC=C4.O

InChI

InChI=1S/C21H25N3OS.C4H9Br.H2O/c1-23-11-13-24(14-12-23)15-17-20(16-7-3-2-4-8-16)26-19-10-6-5-9-18(19)22-21(17)25;1-2-3-4-5;/h2-10,17,20H,11-15H2,1H3,(H,22,25);2-4H2,1H3;1H2