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Substance Name: 1-Piperazineethanethioic acid, 4-methyl-, S-(2-(2-((2-methoxyphenoxy)methyl)-3-thiazolidinyl)-2-oxoethyl) ester, (Z)-2-butenedioate (1:2)
RN: 161364-46-1
InChIKey: IOGIQSPLXIGLNS-LVEZLNDCSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C20-H29-N3-O4-S2.2C4-H4-O4

Molecular Weight

  • 671.7413
 
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Names and Synonyms

  • 1-Piperazineethanethioic acid, 4-methyl-, S-(2-(2-((2-methoxyphenoxy)methyl)-3-thiazolidinyl)-2-oxoethyl) ester, (Z)-2-butenedioate (1:2)

Registry Numbers

CAS Registry Number

  • 161364-46-1

System Generated Number

  • 0161364461

Molecular Formulas

Molecular Formula

  • C20-H29-N3-O4-S2.2C4-H4-O4

Molecular Formula Fragments

  • C20-H29-N3-O4-S2
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C20H29N3O4S2.2C4H4O4/c1-21-7-9-22(10-8-21)13-20(25)29-15-18(24)23-11-12-28-19(23)14-27-17-6-4-3-5-16(17)26-2;2*5-3(6)1-2-4(7)8/h3-6,19H,7-15H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+

InChIKey

IOGIQSPLXIGLNS-LVEZLNDCSA-N

Smiles

CN1CCN(CC1)CC(=O)SCC(=O)N2C(SCC2)COc3c(cccc3)OC.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 1gm/kg (1000mg/kg)   Journal of Medicinal Chemistry. Vol. 38, Pg. 508, 1995.