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

C22H21N3O4S2 — CID 146022867

IUPAC1-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C22H21N3O4S2/c26-20-9-10-21(27)25(20)16-5-7-17(8-6-16)31(28,29)24-13-11-15(12-14-24)22-23-18-3-1-2-4-19(18)30-22/h1-8,15H,9-14H2
InChIKeyQSQFZJKBNZGILP-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.52
Rot. Bonds4

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

1-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione (PubChem CID 146022867) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
PubChem CID146022867
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC Name1-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C22H21N3O4S2/c26-20-9-10-21(27)25(20)16-5-7-17(8-6-16)31(28,29)24-13-11-15(12-14-24)22-23-18-3-1-2-4-19(18)30-22/h1-8,15H,9-14H2
InChIKeyQSQFZJKBNZGILP-UHFFFAOYSA-N
XLogP3.52
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]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

4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclopropylbenzenesulfonamide
CID 1436857
N-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]methanesulfonamide
CID 100829547
2-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 55456465
2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 1436870
2-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 1430712
2-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 26943990
1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylethyl]pyrrolidine-2,5-dione
CID 90480647
2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 3223487
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide
CID 3223506
N-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]butanamide
CID 17011624
1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 9235019
1-[5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 26528760

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione (CID 146022867) is 1-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione?
The InChIKey is QSQFZJKBNZGILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c26-20-9-10-21(27)25(20)16-5-7-17(8-6-16)31(28,29)24-13-11-15(12-14-24)22-23-18-3-1-2-4-19(18)30-22/h1-8,15H,9-14H2.
What are the key properties of 1-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione?
1-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione has a molecular weight of 455.56 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 146022867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).