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Benzoic acid, 2-[[[4-[2-(4-pyridinyl)ethyl]-1-piperazinyl]carbonothioyl]amino]-, methyl ester

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Benzoic acid, 2-[[[4-[2-(4-pyridinyl)ethyl]-1-piperazinyl]carbonothioyl]amino]-, methyl ester
SpectraBase Compound ID CyyUPqkn1r9
InChI InChI=1S/C20H24N4O2S/c1-26-19(25)17-4-2-3-5-18(17)22-20(27)24-14-12-23(13-15-24)11-8-16-6-9-21-10-7-16/h2-7,9-10H,8,11-15H2,1H3,(H,22,27)
InChIKey WPPUQRCQZASDEL-UHFFFAOYSA-N
Mol Weight 384.5 g/mol
Molecular Formula C20H24N4O2S
Exact Mass 384.161997 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CBT0ZWxskou
Name Benzoic acid, 2-[[[4-[2-(4-pyridinyl)ethyl]-1-piperazinyl]carbonothioyl]amino]-, methyl ester
Comments Computed using HOSE algorithm
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Exact Mass 384.161997201 u
Formula C20H24N4O2S
InChI InChI=1S/C20H24N4O2S/c1-26-19(25)17-4-2-3-5-18(17)22-20(27)24-14-12-23(13-15-24)11-8-16-6-9-21-10-7-16/h2-7,9-10H,8,11-15H2,1H3,(H,22,27)
InChIKey WPPUQRCQZASDEL-UHFFFAOYSA-N
Molecular Weight 384.498 g/mol
SMILES N(C(N1CCN(CC1)CCC=1C=CN=CC1)=S)C1=C(C(=O)OC)C=CC=C1