EcoDrugPlus


Synonyms	Acotiamide
Status
Molecule Category	Free-form
UNII	D42OWK5383

Synonyms

Acotiamide

Status

Molecule Category

Free-form

UNII

D42OWK5383


InChI Key	TWHZNAUBXFZMCA-UHFFFAOYSA-N
Smiles	COc1cc(O)c(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)cc1OC
InChI	InChI=1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27)

InChI Key

TWHZNAUBXFZMCA-UHFFFAOYSA-N

Smiles

COc1cc(O)c(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)cc1OC

InChI

InChI=1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27)

Property Name	Value
Molecular Formula	C21H30N4O5S
Molecular Weight	450.56
AlogP	2.97
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	113.02
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C21H30N4O5S

Molecular Weight

450.56

AlogP

2.97

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

113.02

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

31.0

Resources	Reference
ChEBI	34523
ChEMBL	CHEMBL2107723
DrugBank	DB12482
DrugCentral	4908
FDA SRS	D42OWK5383
KEGG	C14127
PubChem	5282338
SureChEMBL	SCHEMBL1043131
ZINC	ZINC000002002237

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

KEGG

PubChem

SureChEMBL

ZINC

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

ACOTIAMIDE

Structure

Physicochemical Descriptors

Cross References