3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C23H31N3O4S — CID 3897194

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCN(CC)c1ccc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)c(OC)c1
InChIInChI=1S/C23H31N3O4S/c1-4-24(5-2)18-11-10-17(19(15-18)30-3)14-20-22(28)26(23(29)31-20)16-21(27)25-12-8-6-7-9-13-25/h10-11,14-15H,4-9,12-13,16H2,1-3H3
InChIKeyPDBUDLVRWBYOKT-UHFFFAOYSA-N
MW445.59 g/mol
LogP3.98
Rot. Bonds7

About 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 3897194) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID3897194
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCN(CC)c1ccc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)c(OC)c1
InChIInChI=1S/C23H31N3O4S/c1-4-24(5-2)18-11-10-17(19(15-18)30-3)14-20-22(28)26(23(29)31-20)16-21(27)25-12-8-6-7-9-13-25/h10-11,14-15H,4-9,12-13,16H2,1-3H3
InChIKeyPDBUDLVRWBYOKT-UHFFFAOYSA-N
XLogP3.98
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124665831
(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124642837
(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 19256116
(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126224125
(5Z)-5-[(5-chloro-2,4-dimethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126215225
5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 78414923
5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 4553977
(5Z)-5-[(4,8-dimethoxynaphthalen-1-yl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126219061
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 1346406
5-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 4686625
(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126379414
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3600007

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 3897194) is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCN(CC)c1ccc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)c(OC)c1.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is PDBUDLVRWBYOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-4-24(5-2)18-11-10-17(19(15-18)30-3)14-20-22(28)26(23(29)31-20)16-21(27)25-12-8-6-7-9-13-25/h10-11,14-15H,4-9,12-13,16H2,1-3H3.
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 445.59 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3897194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).