2-[4-({3-[7-chloro-1-(oxan-4-ylmethyl)-1H-indol-3-yl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]acetamide

• ChemBase ID: 128026
• Molecular Formular: C23H29ClN6O3
• Molecular Mass: 472.96776
• Monoisotopic Mass: 472.1989665
• SMILES: Clc1c2n(CC3CCOCC3)cc(c3noc(CN4CCN(CC(=O)N)CC4)n3)c2ccc1
• Canonical SMILES: NC(=O)CN1CCN(CC1)Cc1onc(n1)c1cn(c2c1cccc2Cl)CC1CCOCC1
• InChI: InChI=1S/C23H29ClN6O3/c24-19-3-1-2-17-18(13-30(22(17)19)12-16-4-10-32-11-5-16)23-26-21(33-27-23)15-29-8-6-28(7-9-29)14-20(25)31/h1-3,13,16H,4-12,14-15H2,(H2,25,31)
• InChIKey: AKWUNZFZIXEOPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({3-[7-chloro-1-(oxan-4-ylmethyl)-1H-indol-3-yl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]acetamide
• IUPAC Traditional name: 2-[4-({3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]acetamide
• Synonyms: LBP-1 (drug)

Database IDs

• CAS Number: 1050478-18-6
• PubChem SID: 162222342
• PubChem CID: 25006676
• Wikipedia Title: LBP-1_(drug)

CALCULATED PROPERTIES

• Acid pKa: 15.530961
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1442281
• LogD (pH = 7.4): 2.029701
• Log P: 2.0684392
• Molar Refractivity: 137.9933 cm^3
• Polarizability: 50.175613 Å^3
• Polar Surface Area: 102.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true