1-[(3S)-5-phenyl-3-(thiophen-2-yl)-3H-1,4-benzodiazepin-2-yl]azetidin-3-ol

• ChemBase ID: 6301
• Molecular Formular: C22H19N3OS
• Molecular Mass: 373.47076
• Monoisotopic Mass: 373.12488324
• SMILES: N1=C([C@H](N=C(c2c1cccc2)c1ccccc1)c1sccc1)N1CC(C1)O
• Canonical SMILES: OC1CN(C1)C1=Nc2ccccc2C(=N[C@@H]1c1cccs1)c1ccccc1
• InChI: InChI=1S/C22H19N3OS/c26-16-13-25(14-16)22-21(19-11-6-12-27-19)24-20(15-7-2-1-3-8-15)17-9-4-5-10-18(17)23-22/h1-12,16,21,26H,13-14H2/t21-/m1/s1
• InChIKey: BKSGACYTXOQQNI-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S)-5-phenyl-3-(thiophen-2-yl)-3H-1,4-benzodiazepin-2-yl]azetidin-3-ol
• IUPAC Traditional name: 1-[(3S)-5-phenyl-3-(thiophen-2-yl)-3H-1,4-benzodiazepin-2-yl]azetidin-3-ol
• Synonyms: 1-[(3S)-5-PHENYL-3-THIOPHEN-2-YL-3H-1,4-BENZODIAZEPIN-2-YL]AZETIDIN-3-OL

Database IDs

• PubChem SID: 162103468
• PubChem CID: 25113120

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7613945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7016249
• LogD (pH = 7.4): 4.0653677
• Log P: 4.072693
• Molar Refractivity: 109.6144 cm^3
• Polarizability: 40.921547 Å^3
• Polar Surface Area: 48.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.6
• LOG S: -4.77
• Solubility (Water): 6.30e-03 g/l

DETAILS

DrugBank - DB08698

Drug information: experimental