Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49709
Common Name:	Tiapride
Systematic Name:	N-[2-(diethylamino)ethyl]-5-methanesulfonyl-2-methoxybenzene-1-carboximidic acid
RefMet Name:	Tiapride
Synonyms:	[PubChem Synonyms]
Exact Mass:	328.1457 (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:	C15H24N2O4S
InChIKey:	JTVPZMFULRWINT-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:	Benzamides [C0000178]
Massbank MS spectra:	View MS spectra
SMILES:	CCN(CC)CCN=C(c1cc(ccc1OC)S(=O)(=O)C)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5467
CHEBI ID:	94666
HMDB ID:	HMDB0042039
Chemspider ID:	5268
EPA CompTox DB:	DTXCID903664
Plant Metabolite Hub(Pmhub):	MS000001579

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	8
van der Waals Molecular volume:	309.91 Å3 molecule-1
Toplogical Polar Sufrace Area:	79.20 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	6
logP:	3.97
Molar Refractivity:	89.93
Fraction sp3 Carbons:	0.53
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