Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	60413
Common Name:	Perazine
Systematic Name:	10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine
Synonyms:	10-(3-(4-Methyl-1-piperazinyl)propyl)-10H-phenothiazine; N-(3-(4-Methyl-1-piperazinyl)propyl)phenothiazine; N-Methyl-piperazinyl-N'-propyl-phenothiazin; N-Methyl-piperazinylpropyl-phenothiazine; Pernazine [PubChem Synonyms]
Exact Mass:	339.1769 (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:	C20H25N3S
InChIKey:	WEYVCQFUGFRXOM-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Benzothiazines
ClassyFire subclass:	Phenothiazines
ClassyFire direct parent:	Phenothiazines
Massbank MS spectra:	View MS spectra
SMILES:	CN1CCN(CCCN2c3ccccc3Sc3ccccc23)CC1
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4744
CHEBI ID:	59118
HMDB ID:	HMDB0256306
EPA CompTox DB:	DTXCID3028554
Plant Metabolite Hub(Pmhub):	MS000006296

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	4
Aromatic Rings:	2
Rotatable Bonds:	4
van der Waals Molecular volume:	318.99 Å3 molecule-1
Toplogical Polar Sufrace Area:	9.72 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	5.64
Molar Refractivity:	105.51
Fraction sp3 Carbons:	0.40
sp3 Carbons:	8

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.