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Home > Pyridines > 131888-54-5
131888-54-5 | Piperazine, 1-(3-methyl-3-phenylbutyl)-4-[[2-(3-pyridinyl)-4-thiazolidinyl]carbonyl]-, (2E)-2-butenedioate (1:1) (9CI)
CAS No: 131888-54-5 Catalog No: AG000ZVB MDL No:
Product Description
Catalog Number:
AG000ZVB
Chemical Name:
Piperazine, 1-(3-methyl-3-phenylbutyl)-4-[[2-(3-pyridinyl)-4-thiazolidinyl]carbonyl]-, (2E)-2-butenedioate (1:1) (9CI)
CAS Number:
131888-54-5
Molecular Formula:
C28H36N4O5S
Molecular Weight:
540.6742
IUPAC Name:
but-2-enedioic acid;[4-(3-methyl-3-phenylbutyl)piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone
InChI:
InChI=1S/C24H32N4OS.C4H4O4/c1-24(2,20-8-4-3-5-9-20)10-12-27-13-15-28(16-14-27)23(29)21-18-30-22(26-21)19-7-6-11-25-17-19;5-3(6)1-2-4(7)8/h3-9,11,17,21-22,26H,10,12-16,18H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChI Key:
LBPPBLYOJCIZRW-UHFFFAOYSA-N
SMILES:
O=C(C1CSC(N1)c1cccnc1)N1CCN(CC1)CCC(c1ccccc1)(C)C.OC(=O)/C=C/C(=O)O
Properties
Complexity:
676
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
540.241g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
540.679g/mol
Monoisotopic Mass:
540.241g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
148A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
1
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