3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione

C22H20ClN3O2S — CID 2950190

IUPAC3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCC(c3nc4ccccc4s3)CC2)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C22H20ClN3O2S/c23-15-4-3-5-16(12-15)26-20(27)13-18(22(26)28)25-10-8-14(9-11-25)21-24-17-6-1-2-7-19(17)29-21/h1-7,12,14,18H,8-11,13H2
InChIKeyYUXGEAYYXPGKHO-UHFFFAOYSA-N
MW425.94 g/mol
LogP4.46
Rot. Bonds3

About 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione

3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione (PubChem CID 2950190) has the molecular formula C22H20ClN3O2S and a molecular weight of 425.94 g/mol. Its IUPAC name is 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
PubChem CID2950190
Molecular FormulaC22H20ClN3O2S
Molecular Weight425.94 g/mol
Exact Mass425.10
IUPAC Name3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCC(c3nc4ccccc4s3)CC2)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C22H20ClN3O2S/c23-15-4-3-5-16(12-15)26-20(27)13-18(22(26)28)25-10-8-14(9-11-25)21-24-17-6-1-2-7-19(17)29-21/h1-7,12,14,18H,8-11,13H2
InChIKeyYUXGEAYYXPGKHO-UHFFFAOYSA-N
XLogP4.46
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-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

3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione
CID 4056687
4-[(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 1301775
(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 51531972
(3S)-1-(3-chlorophenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione
CID 793181
(3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 1238179
1-(3-chlorophenyl)-3-piperidin-1-ylpyrrolidine-2,5-dione
CID 2827716
1-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 2059465
2-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 1430712
(3S)-3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 100841440
(3S)-1-(3-chlorophenyl)-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrrolidine-2,5-dione
CID 1258867
(3R)-1-(3-chlorophenyl)-3-[4-(4-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1087586
1-(3-chlorophenyl)-3-[4-(2-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 3406382

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione (CID 2950190) is 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione is O=C1CC(N2CCC(c3nc4ccccc4s3)CC2)C(=O)N1c1cccc(Cl)c1.
What is the InChIKey of 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione?
The InChIKey is YUXGEAYYXPGKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S/c23-15-4-3-5-16(12-15)26-20(27)13-18(22(26)28)25-10-8-14(9-11-25)21-24-17-6-1-2-7-19(17)29-21/h1-7,12,14,18H,8-11,13H2.
What are the key properties of 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione?
3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione has a molecular weight of 425.94 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2950190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).