1-Piperazinebutanamide,N-(6,11-dihydrodibenzo[b,e]thiepin-11-yl)-4-(4-fluorophenyl)- (132019-54-6)

The Monatepil with the cas number 132019-54-6 is also called 1-Piperazinebutanamide,N-(6,11-dihydrodibenzo[b,e]thiepin-11-yl)-4-(4-fluorophenyl)-. The IUPAC name is N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide. Its molecular formula is C₂₈H₃₀FN₃OS.

The properties of the chemical are: (1)ACD/LogP: 6.46; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.31; (4)ACD/LogD (pH 7.4): 6.4; (5)ACD/BCF (pH 5.5): 3395.25; (6)ACD/BCF (pH 7.4): 41160.04; (7)ACD/KOC (pH 5.5): 5519.07; (8)ACD/KOC (pH 7.4): 66906.76; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 52.09 Å²; (13)Index of Refraction: 1.669; (14)Molar Refractivity: 138.02 cm³; (15)Molar Volume: 369.8 cm³; (16)Polarizability: 54.71×10^-24cm³; (17)Surface Tension: 60.9 dyne/cm; (18)Enthalpy of Vaporization: 100.06 kJ/mol; (19)Vapour Pressure: 1.86×10^-18 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(cc1)N2CCN(CC2)CCCC(=O)NC4c5c(SCc3c4cccc3)cccc5
(2)InChI: InChI=1/C28H30FN3OS/c29-22-11-13-23(14-12-22)32-18-16-31(17-19-32)15-5-10-27(33)30-28-24-7-2-1-6-21(24)20-34-26-9-4-3-8-25(26)28/h1-4,6-9,11-14,28H,5,10,15-20H2,(H,30,33)
(3)InChIKey: WFNRNNUZFPVBSM-UHFFFAOYAJ