1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-((E)-{3-[(1,3-benzoxazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}methylidene)-5-(hexahydro-1H-azepin-1-ylmethyl)-1H-1,2,3-triazole-4-carbohydrazide

SpectraBase Compound ID	2TNgt3tsB8t
InChI	InChI=1S/C28H30N10O4S/c1-40-22-11-10-18(14-19(22)17-43-28-31-20-8-4-5-9-23(20)41-28)15-30-33-27(39)24-21(16-37-12-6-2-3-7-13-37)38(36-32-24)26-25(29)34-42-35-26/h4-5,8-11,14-15H,2-3,6-7,12-13,16-17H2,1H3,(H2,29,34)(H,33,39)/b30-15+
InChIKey	WFEZSZZYJBASDE-FJEPWZHXSA-N Google Search
Mol Weight	602.67 g/mol
Molecular Formula	C28H30N10O4S
Exact Mass	602.217221 g/mol

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SpectraBase Spectrum ID	AIBrZgtqFMz
Name	1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-((E)-{3-[(1,3-benzoxazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}methylidene)-5-(hexahydro-1H-azepin-1-ylmethyl)-1H-1,2,3-triazole-4-carbohydrazide
Author	A.V.Yarkov, IPAC, Russia
Copyright	Copyright © 2016-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2016-2021 John Wiley & Sons, Inc. All Rights Reserved.
InChI	InChI=1S/C28H30N10O4S/c1-40-22-11-10-18(14-19(22)17-43-28-31-20-8-4-5-9-23(20)41-28)15-30-33-27(39)24-21(16-37-12-6-2-3-7-13-37)38(36-32-24)26-25(29)34-42-35-26/h4-5,8-11,14-15H,2-3,6-7,12-13,16-17H2,1H3,(H2,29,34)(H,33,39)/b30-15+
InChIKey	WFEZSZZYJBASDE-FJEPWZHXSA-N
NMR Offset	14.9921
NMR Spectrometer Frequency	300.135
Observed nucleus	1H
Origin	1H_UBI_21270_2541
Owner	Copyright (C) 2016 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright (C) 2016 John Wiley & Sons, Inc.
Sample State	soluted
Solvent	DMSO-d6
Source File Reference	VendorID: UZI/8055222; UBI_ID: UBI-002542
Synonyms	1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-({3-[(1,3-benzoxazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}methylidene)-5-(hexahydro-1H-azepin-1-ylmethyl)-1H-1,2,3-triazole-4-carbohydrazide
Temperature	313 °C