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130820-22-3 | Acetamide, 2-(methylthio)-N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-, (2Z)-2-butenedioate (1:1)
CAS No: 130820-22-3 Catalog No: AG000UZM MDL No:
Product Description
Catalog Number:
AG000UZM
Chemical Name:
Acetamide, 2-(methylthio)-N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-, (2Z)-2-butenedioate (1:1)
CAS Number:
130820-22-3
Molecular Formula:
C26H32N2O5S
Molecular Weight:
484.6077
IUPAC Name:
but-2-enedioic acid;2-methylsulfanyl-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
InChI:
InChI=1S/C22H28N2OS.C4H4O4/c1-26-18-22(25)24(20-10-6-3-7-11-20)21-13-16-23(17-14-21)15-12-19-8-4-2-5-9-19;5-3(6)1-2-4(7)8/h2-11,21H,12-18H2,1H3;1-2H,(H,5,6)(H,7,8)
InChI Key:
DHOZPHJTPFNYMP-UHFFFAOYSA-N
SMILES:
OC(=O)/C=C\C(=O)O.CSCC(=O)N(c1ccccc1)C1CCN(CC1)CCc1ccccc1
Properties
Complexity:
529
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
484.203g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
484.611g/mol
Monoisotopic Mass:
484.203g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
123A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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