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275812-32-3 | Urea, N-(5-acetyl-4-methyl-2-thiazolyl)-N'-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-1-piperidinyl]methyl]cyclohexyl]-
CAS No: 275812-32-3 Catalog No: AG002U4S MDL No:
Product Description
Catalog Number:
AG002U4S
Chemical Name:
Urea, N-(5-acetyl-4-methyl-2-thiazolyl)-N'-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-1-piperidinyl]methyl]cyclohexyl]-
CAS Number:
275812-32-3
Molecular Formula:
C26H35FN4O2S
Molecular Weight:
486.6451
IUPAC Name:
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
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
InChI Key:
NDZYPHLNJZSQJY-QNWVGRARSA-N
SMILES:
O=C(Nc1nc(c(s1)C(=O)C)C)N[C@@H]1CCCC[C@H]1CN1CCC[C@H](C1)Cc1ccc(cc1)F
Properties
Complexity:
690
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
486.246g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
486.65g/mol
Monoisotopic Mass:
486.246g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
Literature
| Title | Journal |
|---|---|
| CC chemokine receptor-3 (CCR3) antagonists: improving the selectivity of DPC168 by reducing central ring lipophilicity. | Bioorganic & medicinal chemistry letters 20070601 |
| Discovery of CC chemokine receptor-3 (CCR3) antagonists with picomolar potency. | Journal of medicinal chemistry 20050324 |
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