EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q76F3HAE5V

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q76F3HAE5V


InChI Key	RUPOLIZWSDDWNJ-UHFFFAOYSA-N
Smiles	c1ccc2c(c1)N(c3c(cccn3)S2)CCCN4CCN(CC4)CCO
InChI	InChI=1S/C20H26N4OS/c25-16-15-23-13-11-22(12-14-23)9-4-10-24-17-5-1-2-6-18(17)26-19-7-3-8-21-20(19)24/h1-3,5-8,25H,4,9-16H2

InChI Key

RUPOLIZWSDDWNJ-UHFFFAOYSA-N

Smiles

c1ccc2c(c1)N(c3c(cccn3)S2)CCCN4CCN(CC4)CCO

InChI

InChI=1S/C20H26N4OS/c25-16-15-23-13-11-22(12-14-23)9-4-10-24-17-5-1-2-6-18(17)26-19-7-3-8-21-20(19)24/h1-3,5-8,25H,4,9-16H2

Property Name	Value
Molecular Formula	C20H26N4O1S1
Molecular Weight	370.18
AlogP	2.68
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	42.84
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H26N4O1S1

Molecular Weight

370.18

AlogP

2.68

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

42.84

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	5585-93-3
NORMAN SUSDAT
FDA SRS	Q76F3HAE5V
PubChem	168893
ChemSpider	147734.0

Resources

Reference

CAS NUMBER

5585-93-3

NORMAN SUSDAT

FDA SRS

Q76F3HAE5V

PubChem

168893

ChemSpider

147734.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

OXYPENDYL

Structure

Physicochemical Descriptors

Cross References