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3-[(4-Bromo-2,6-difluorobenzyl)oxy]-5-[3-[4-(pyrrolidin-1-yl)butyl]ureido]isothiazole-4-carboxamide

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3-[(4-Bromo-2,6-difluorobenzyl)oxy]-5-[3-[4-(pyrrolidin-1-yl)butyl]ureido]isothiazole-4-carboxamide

EINECS 200-258-5
CAS No. 252003-65-9 Density 1.533 g/cm3
PSA N/A LogP N/A
Solubility N/A Melting Point N/A
Formula C20H24BrF2N5O3S Boiling Point 548.601 °C at 760 mmHg
Molecular Weight 532.409 Flash Point 285.584 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 252003-65-9 (CP-547632) Hazard Symbols N/A
Synonyms

3-(4-Bromo-2,6-difluorobenzyloxy)-5-[N'-[4-(pyrrolidin-1-yl)butyl]ureido]isothiazole-4-carboxylicacid amide;3-[(4-Bromo-2,6-difluorobenzyl)oxy]-5-[3-[4-(pyrrolidin-1-yl)butyl]ureido]isothiazole-4-carboxylicacid amide;CP 547632;

Article Data 2

3-[(4-Bromo-2,6-difluorobenzyl)oxy]-5-[3-[4-(pyrrolidin-1-yl)butyl]ureido]isothiazole-4-carboxamide Specification

The 3-[(4-Bromo-2,6-difluorobenzyl)oxy]-5-[3-[4-(pyrrolidin-1-yl)butyl]ureido]isothiazole-4-carboxamide with the cas number 252003-65-9 is also called CP-547632. The IUPAC name is 3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide. Its molecular formula is C20H24BrF2N5O3S.

The properties of the chemical are: (1)ACD/LogP: 3.77; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2; (8)ACD/KOC (pH 7.4): 4; (9)#H bond acceptors: 8; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 137.82 Å2; (13)Index of Refraction: 1.622; (14)Molar Refractivity: 122.293 cm3; (15)Molar Volume: 347.366 cm3; (16)Polarizability: 48.481×10-24cm3; (17)Surface Tension: 61.97 dyne/cm; (18)Enthalpy of Vaporization: 82.822 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1c(c(F)cc(Br)c1)COc2nsc(c2C(=O)N)NC(=O)NCCCCN3CCCC3
(2)InChI: InChI=1/C20H24BrF2N5O3S/c21-12-9-14(22)13(15(23)10-12)11-31-18-16(17(24)29)19(32-27-18)26-20(30)25-5-1-2-6-28-7-3-4-8-28/h9-10H,1-8,11H2,(H2,24,29)(H2,25,26,30)
(3)InChIKey: HXHAJRMTJXHJJZ-UHFFFAOYAT

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