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

C23H21N3O3S — CID 9232599

IUPAC2-[(2R)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESC[C@H](C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H21N3O3S/c1-14(26-22(28)16-8-2-3-9-17(16)23(26)29)21(27)25-12-6-7-15(13-25)20-24-18-10-4-5-11-19(18)30-20/h2-5,8-11,14-15H,6-7,12-13H2,1H3/t14-,15+/m1/s1
InChIKeyJJJJBNAKIGZESR-CABCVRRESA-N
MW419.51 g/mol
LogP3.69
Rot. Bonds3

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

2-[(2R)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione (PubChem CID 9232599) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[(2R)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
PubChem CID9232599
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name2-[(2R)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESC[C@H](C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H21N3O3S/c1-14(26-22(28)16-8-2-3-9-17(16)23(26)29)21(27)25-12-6-7-15(13-25)20-24-18-10-4-5-11-19(18)30-20/h2-5,8-11,14-15H,6-7,12-13H2,1H3/t14-,15+/m1/s1
InChIKeyJJJJBNAKIGZESR-CABCVRRESA-N
XLogP3.69
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.69
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-[(2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 9232592
(2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 39713582
(2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxypropan-1-one
CID 9235851
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
(2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one
CID 135957909
(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 8651828
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
2-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
CID 9388649
N-[(2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-tert-butylbenzamide
CID 41297296
1-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 9341876
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-methylbutyl)acetamide
CID 9389521
N-[(2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide
CID 26001801

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2R)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione (CID 9232599) is 2-[(2R)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione is C[C@H](C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2R)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The InChIKey is JJJJBNAKIGZESR-CABCVRRESA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-14(26-22(28)16-8-2-3-9-17(16)23(26)29)21(27)25-12-6-7-15(13-25)20-24-18-10-4-5-11-19(18)30-20/h2-5,8-11,14-15H,6-7,12-13H2,1H3/t14-,15+/m1/s1.
What are the key properties of 2-[(2R)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
2-[(2R)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione has a molecular weight of 419.51 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 9232599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).