EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID50204298

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID50204298


InChI Key	PZGCFBVHUMLXBW-UHFFFAOYSA-N
Smiles	[Cl-].C(N1CCN(CC1)c1nccs1)c1ccc2OCCc2c1.[H+]
InChI	InChI=1S/C16H19N3OS/c1-2-15-14(3-9-20-15)11-13(1)12-18-5-7-19(8-6-18)16-17-4-10-21-16/h1-2,4,10-11H,3,5-9,12H2

InChI Key

PZGCFBVHUMLXBW-UHFFFAOYSA-N

Smiles

[Cl-].C(N1CCN(CC1)c1nccs1)c1ccc2OCCc2c1.[H+]

InChI

InChI=1S/C16H19N3OS/c1-2-15-14(3-9-20-15)11-13(1)12-18-5-7-19(8-6-18)16-17-4-10-21-16/h1-2,4,10-11H,3,5-9,12H2

Property Name	Value
Molecular Formula	C16H19N3O1S1
Molecular Weight	301.12
AlogP	2.4
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	28.6
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H19N3O1S1

Molecular Weight

301.12

AlogP

2.4

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

28.6

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	55745-35-2
NORMAN SUSDAT
PubChem	171470
ChemSpider	149902.0

Resources

Reference

CAS NUMBER

55745-35-2

NORMAN SUSDAT

PubChem

171470

ChemSpider

149902.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

1-(COUMARAN-5-YLMETHYL)-4-(2-THIAZOLYL)PIPERAZINE

Structure

Physicochemical Descriptors

Cross References