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275812-32-3

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Basic Information
CAS No.: 275812-32-3
Name: CCR3 Antagonist
Article Data: 2
Molecular Structure:
Molecular Structure of 275812-32-3 (CCR3 Antagonist)
Formula: C26H35FN4O2S
Molecular Weight: 486.654
Synonyms: 1-(5-Acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2S)-2-{[(3S)-3-(4-fluorobenzyl)piperidin-1-yl]methyl}cyclohexyl]urea;
Density: 1.23 g/cm3
PSA: 0.00000
LogP: 0.00000
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Specification

The CAS registry number of Urea,N-(5-acetyl-4-methyl-2-thiazolyl)-N'-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-1-piperidinyl]methyl]cyclohexyl]- is 275812-32-3. In addition, the molecular formula is C26H35FN4O2S and the molecular weight is 486.25. Its systematic name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2S)-2-{[(3S)-3-(4-fluorobenzyl)piperidin-1-yl]methyl}cyclohexyl]urea. What's more, it should be stored in sealed container, and put in a cool and dry place.

Physical properties about Urea,N-(5-acetyl-4-methyl-2-thiazolyl)-N'-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-1-piperidinyl]methyl]cyclohexyl]- are: (1)ACD/LogP: 4.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.05; (4)ACD/LogD (pH 7.4): 2.39; (5)ACD/BCF (pH 5.5): 4.57; (6)ACD/BCF (pH 7.4): 9.94; (7)ACD/KOC (pH 5.5): 16.67; (8)ACD/KOC (pH 7.4): 36.27; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 84.99 Å2; (13)Index of Refraction: 1.595; (14)Molar Refractivity: 133.49 cm3; (15)Molar Volume: 392.7 cm3; (16)Polarizability: 52.91 ×10-24cm3; (17)Surface Tension: 55.2 dyne/cm; (18)Density: 1.23 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1nc(c(s1)C(=O)C)C)N[C@@H]4CCCC[C@H]4CN3C[C@H](Cc2ccc(F)cc2)CCC3
(2)Std. InChI: InChI=1S/C26H35FN4O2S/c1-17-24(18(2)32)34-26(28-17)30-25(33)29-23-8-4-3-7-21(23)16-31-13-5-6-20(15-31)14-19-9-11-22(27)12-10-19/h9-12,20-21,23H,3-8,13-16H2,1-2H3,(H2,28,29,30,33)/t20-,21-,23+/m0/s1
(3)Std. InChIKey: NDZYPHLNJZSQJY-QNWVGRARSA-N