EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L903J9JPYV
EPA CompTox	DTXSID40192913

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L903J9JPYV

EPA CompTox

DTXSID40192913


InChI Key	JOMHSQGEWSNUKU-UHFFFAOYSA-N
Smiles	CN(C)S(=O)(=O)c1ccc2Sc3ccccc3N(CCCN3CCC(CCO)CC3)c2c1
InChI	InChI=1S/C24H33N3O3S2/c1-25(2)32(29,30)20-8-9-24-22(18-20)27(21-6-3-4-7-23(21)31-24)14-5-13-26-15-10-19(11-16-26)12-17-28/h3-4,6-9,18-19,28H,5,10-17H2,1-2H3

InChI Key

JOMHSQGEWSNUKU-UHFFFAOYSA-N

Smiles

CN(C)S(=O)(=O)c1ccc2Sc3ccccc3N(CCCN3CCC(CCO)CC3)c2c1

InChI

InChI=1S/C24H33N3O3S2/c1-25(2)32(29,30)20-8-9-24-22(18-20)27(21-6-3-4-7-23(21)31-24)14-5-13-26-15-10-19(11-16-26)12-17-28/h3-4,6-9,18-19,28H,5,10-17H2,1-2H3

Property Name	Value
Molecular Formula	C24H33N3O3S2
Molecular Weight	475.2
AlogP	4.02
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	64.09
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C24H33N3O3S2

Molecular Weight

475.2

AlogP

4.02

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

64.09

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	39860-99-6
NORMAN SUSDAT
FDA SRS	L903J9JPYV
PubChem	62867
ChemSpider	56598.0

Resources

Reference

CAS NUMBER

39860-99-6

NORMAN SUSDAT

FDA SRS

L903J9JPYV

PubChem

62867

ChemSpider

56598.0

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

PIPOTIAZINE

Structure

Physicochemical Descriptors

Cross References