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125602-49-5 | Benzoxazole, 2-[[2-[4-[(4-chlorophenyl)-2-pyridinylmethoxy]-1-piperidinyl]ethyl]thio]-, (2E)-2-butenedioate (1:1)
CAS No: 125602-49-5 Catalog No: AG000NY7 MDL No:
Product Description
Catalog Number:
AG000NY7
Chemical Name:
Benzoxazole, 2-[[2-[4-[(4-chlorophenyl)-2-pyridinylmethoxy]-1-piperidinyl]ethyl]thio]-, (2E)-2-butenedioate (1:1)
CAS Number:
125602-49-5
Molecular Formula:
C30H30ClN3O6S
Molecular Weight:
596.0937
IUPAC Name:
but-2-enedioic acid;2-[2-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]ethylsulfanyl]-1,3-benzoxazole
InChI:
InChI=1S/C26H26ClN3O2S.C4H4O4/c27-20-10-8-19(9-11-20)25(23-6-3-4-14-28-23)31-21-12-15-30(16-13-21)17-18-33-26-29-22-5-1-2-7-24(22)32-26;5-3(6)1-2-4(7)8/h1-11,14,21,25H,12-13,15-18H2;1-2H,(H,5,6)(H,7,8)
InChI Key:
DABWSAZUPNMOTQ-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)C(c1ccccn1)OC1CCN(CC1)CCSc1nc2c(o1)cccc2.OC(=O)/C=C/C(=O)O
Properties
Complexity:
705
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
595.154g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
596.095g/mol
Monoisotopic Mass:
595.154g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
151A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
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