Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	154475
Common Name:	Niaprazine
Systematic Name:	N-{4-[4-(4-fluorophenyl)piperazin-1-yl]butan-2-yl}pyridine-3-carboxamide
Synonyms:	Niaprazina; Niaprazine; Niaprazinum [PubChem Synonyms]
Exact Mass:	356.2012 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C20H25FN4O
InChIKey:	RSKQGBFMNPDPLR-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Diazinanes
ClassyFire subclass:	Piperazines
ClassyFire direct parent:	Phenylpiperazines
Massbank MS spectra:	View MS spectra
SMILES:	CC(CCN1CCN(CC1)c1ccc(cc1)F)NC(=O)c1cccnc1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	71919
CHEBI ID:	135505
Drugbank ID:	DB13687
CHEMBL ID:	CHEMBL2105141
Plant Metabolite Hub(Pmhub):	MS000004458

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.