2-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione

C22H21N3O2S — CID 9388649

IUPAC2-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCN1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C22H21N3O2S/c26-21-16-7-1-2-8-17(16)22(27)25(21)13-12-24-11-5-6-15(14-24)20-23-18-9-3-4-10-19(18)28-20/h1-4,7-10,15H,5-6,11-14H2/t15-/m1/s1
InChIKeyGSHZBMNYJXHHGH-OAHLLOKOSA-N
MW391.50 g/mol
LogP3.77
Rot. Bonds4

About 2-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione

2-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 9388649) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
PubChem CID9388649
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name2-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCN1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C22H21N3O2S/c26-21-16-7-1-2-8-17(16)22(27)25(21)13-12-24-11-5-6-15(14-24)20-23-18-9-3-4-10-19(18)28-20/h1-4,7-10,15H,5-6,11-14H2/t15-/m1/s1
InChIKeyGSHZBMNYJXHHGH-OAHLLOKOSA-N
XLogP3.77
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.77
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

2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole
CID 9388635
2-[(2R)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 9232599
2-[(2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 9232592
1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-ethyl-4-methylpiperidine-2,6-dione
CID 9279657
1-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 9341876
3-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 9244912
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 51143373
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzylacetamide
CID 9388960
(2R)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylpropanenitrile
CID 8652238
2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
CID 9348821
2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
CID 9348819
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9388195

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione (CID 9388649) is 2-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCN1CCC[C@@H](c2nc3ccccc3s2)C1.
What is the InChIKey of 2-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is GSHZBMNYJXHHGH-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H21N3O2S/c26-21-16-7-1-2-8-17(16)22(27)25(21)13-12-24-11-5-6-15(14-24)20-23-18-9-3-4-10-19(18)28-20/h1-4,7-10,15H,5-6,11-14H2/t15-/m1/s1.
What are the key properties of 2-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione?
2-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 391.50 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 9388649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).