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

C18H21N3O4S2 — CID 90480647

IUPAC1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylethyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CCS(=O)(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H21N3O4S2/c22-16-5-6-17(23)21(16)11-12-27(24,25)20-9-7-13(8-10-20)18-19-14-3-1-2-4-15(14)26-18/h1-4,13H,5-12H2
InChIKeyXDBYVXUCKHVMLG-UHFFFAOYSA-N
MW407.52 g/mol
LogP1.95
Rot. Bonds5

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

1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylethyl]pyrrolidine-2,5-dione (PubChem CID 90480647) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylethyl]pyrrolidine-2,5-dione
PubChem CID90480647
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC Name1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylethyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CCS(=O)(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H21N3O4S2/c22-16-5-6-17(23)21(16)11-12-27(24,25)20-9-7-13(8-10-20)18-19-14-3-1-2-4-15(14)26-18/h1-4,13H,5-12H2
InChIKeyXDBYVXUCKHVMLG-UHFFFAOYSA-N
XLogP1.95
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 146022867
1-[[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 27782574
4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
CID 116999899
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-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
CID 9388649
2-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 1430712
2-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 26943990
N-[3-(1,3-benzothiazol-2-yl)cyclobutyl]-4-(2,5-dioxopyrrolidin-1-yl)butanamide
CID 171835697
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26013824
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclopropylbenzenesulfonamide
CID 1436857
2-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 35306084

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylethyl]pyrrolidine-2,5-dione (CID 90480647) is 1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylethyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1CCS(=O)(=O)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylethyl]pyrrolidine-2,5-dione?
The InChIKey is XDBYVXUCKHVMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c22-16-5-6-17(23)21(16)11-12-27(24,25)20-9-7-13(8-10-20)18-19-14-3-1-2-4-15(14)26-18/h1-4,13H,5-12H2.
What are the key properties of 1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylethyl]pyrrolidine-2,5-dione?
1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylethyl]pyrrolidine-2,5-dione has a molecular weight of 407.52 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 90480647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).