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

C17H19N3O2S — CID 2951773

IUPAC3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(N2CCC(c3nc4ccccc4s3)CC2)C1=O
InChIInChI=1S/C17H19N3O2S/c1-19-15(21)10-13(17(19)22)20-8-6-11(7-9-20)16-18-12-4-2-3-5-14(12)23-16/h2-5,11,13H,6-10H2,1H3
InChIKeyCJMWJEAXXMAONJ-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.23
Rot. Bonds2

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

3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-methylpyrrolidine-2,5-dione (PubChem CID 2951773) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-methylpyrrolidine-2,5-dione
PubChem CID2951773
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(N2CCC(c3nc4ccccc4s3)CC2)C1=O
InChIInChI=1S/C17H19N3O2S/c1-19-15(21)10-13(17(19)22)20-8-6-11(7-9-20)16-18-12-4-2-3-5-14(12)23-16/h2-5,11,13H,6-10H2,1H3
InChIKeyCJMWJEAXXMAONJ-UHFFFAOYSA-N
XLogP2.23
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-methylpyrrolidine-2,5-dione (CID 2951773) is 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-methylpyrrolidine-2,5-dione is CN1C(=O)CC(N2CCC(c3nc4ccccc4s3)CC2)C1=O.
What is the InChIKey of 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-methylpyrrolidine-2,5-dione?
The InChIKey is CJMWJEAXXMAONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-19-15(21)10-13(17(19)22)20-8-6-11(7-9-20)16-18-12-4-2-3-5-14(12)23-16/h2-5,11,13H,6-10H2,1H3.
What are the key properties of 3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-methylpyrrolidine-2,5-dione?
3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-methylpyrrolidine-2,5-dione has a molecular weight of 329.43 g/mol, XLogP of 2.23, 2 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-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 2951773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).