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Home > Pyridines > 1262414-04-9
1262414-04-9 | 1,2-Propanediol, 3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-, (2S)-
CAS No: 1262414-04-9 Catalog No: AG000SEW MDL No:
Product Description
Catalog Number:
AG000SEW
Chemical Name:
1,2-Propanediol, 3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-, (2S)-
CAS Number:
1262414-04-9
Molecular Formula:
C25H31N3O5
Molecular Weight:
453.5307
IUPAC Name:
(2S)-3-[4-[5-(2-cyclopentyl-6-methoxypyridin-4-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol
InChI:
InChI=1S/C25H31N3O5/c1-4-16-10-18(9-15(2)23(16)32-14-20(30)13-29)24-27-25(33-28-24)19-11-21(17-7-5-6-8-17)26-22(12-19)31-3/h9-12,17,20,29-30H,4-8,13-14H2,1-3H3/t20-/m0/s1
InChI Key:
KJKKMMMRWISKRF-FQEVSTJZSA-N
SMILES:
OC[C@@H](COc1c(C)cc(cc1CC)c1noc(n1)c1cc(OC)nc(c1)C1CCCC1)O
UNII:
Y333RS1786
Properties
Complexity:
592
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
453.226g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
453.539g/mol
Monoisotopic Mass:
453.226g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
Literature
| Title | Journal |
|---|---|
| Cenerimod, a novel selective S1P(1) receptor modulator with unique signaling properties. | Pharmacology research & perspectives 20171201 |
| Microbial spoilage of fresh refrigerated beef liver. | The Journal of applied bacteriology 19751201 |
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