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

C24H25N3O2S — CID 51531972

IUPAC(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@H](N3CCC(c4nc5ccccc5s4)CC3)C2=O)c(C)c1
InChIInChI=1S/C24H25N3O2S/c1-15-7-8-19(16(2)13-15)27-22(28)14-20(24(27)29)26-11-9-17(10-12-26)23-25-18-5-3-4-6-21(18)30-23/h3-8,13,17,20H,9-12,14H2,1-2H3/t20-/m0/s1
InChIKeyWUNLFBOTFPCAGZ-FQEVSTJZSA-N
MW419.55 g/mol
LogP4.42
Rot. Bonds3

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

(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione (PubChem CID 51531972) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is (3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
PubChem CID51531972
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@H](N3CCC(c4nc5ccccc5s4)CC3)C2=O)c(C)c1
InChIInChI=1S/C24H25N3O2S/c1-15-7-8-19(16(2)13-15)27-22(28)14-20(24(27)29)26-11-9-17(10-12-26)23-25-18-5-3-4-6-21(18)30-23/h3-8,13,17,20H,9-12,14H2,1-2H3/t20-/m0/s1
InChIKeyWUNLFBOTFPCAGZ-FQEVSTJZSA-N
XLogP4.42
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 2950190
4-[(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 1301775
3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione
CID 4056687
1-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
CID 27805299
(3S)-3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 100841440
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 17462117
(3S)-1-(2,4-dimethylphenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 7928119
1-(2,4-dimethylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2832607
3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 2852672
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 9235459
(3R)-3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-chloro-2-methylphenyl)pyrrolidine-2,5-dione
CID 1213341
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-bromo-4-methylphenyl)acetamide
CID 2700135

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione (CID 51531972) is (3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)C[C@H](N3CCC(c4nc5ccccc5s4)CC3)C2=O)c(C)c1.
What is the InChIKey of (3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione?
The InChIKey is WUNLFBOTFPCAGZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-15-7-8-19(16(2)13-15)27-22(28)14-20(24(27)29)26-11-9-17(10-12-26)23-25-18-5-3-4-6-21(18)30-23/h3-8,13,17,20H,9-12,14H2,1-2H3/t20-/m0/s1.
What are the key properties of (3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione?
(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione has a molecular weight of 419.55 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 51531972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).