5-[2-(dimethylamino)ethyl]-2-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

• ChemBase ID: 129903
• Molecular Formular: C19H22N2OS
• Molecular Mass: 326.45578
• Monoisotopic Mass: 326.14528433
• SMILES: O=C1N(c2c(SC(c3ccccc3)C1)cccc2)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)CC(Sc2c1cccc2)c1ccccc1)C
• InChI: InChI=1S/C19H22N2OS/c1-20(2)12-13-21-16-10-6-7-11-17(16)23-18(14-19(21)22)15-8-4-3-5-9-15/h3-11,18H,12-14H2,1-2H3
• InChIKey: QJJXOEFWXSQISU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(dimethylamino)ethyl]-2-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
• IUPAC Traditional name: tiazesim
• Synonyms: SQ-10,496; Tiazesim

Database IDs

• CAS Number: 5845-26-1
• PubChem SID: 162224189
• PubChem CID: 22107
• Chemspider ID: 20775
• Unique Ingredient Identifier: 44G76ZB85O
• Wikipedia Title: Tiazesim

CALCULATED PROPERTIES

• Acid pKa: 18.485146
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6201736
• LogD (pH = 7.4): 2.3941505
• Log P: 3.2369099
• Molar Refractivity: 97.3364 cm^3
• Polarizability: 37.8762 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Rx-only