3-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)propanamide

C23H24N2O5S — CID 41409415

IUPAC3-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)propanamide
SMILESO=C1c2ccccc2C(=O)N1CCC(=O)N(CCc1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H24N2O5S/c26-21(11-14-25-22(27)19-8-4-5-9-20(19)23(25)28)24(18-12-15-31(29,30)16-18)13-10-17-6-2-1-3-7-17/h1-9,18H,10-16H2/t18-/m0/s1
InChIKeyKLUZRGIEQSSQPB-SFHVURJKSA-N
MW440.52 g/mol
LogP1.93
Rot. Bonds7

About 3-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)propanamide

3-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)propanamide (PubChem CID 41409415) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)propanamide
PubChem CID41409415
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)propanamide
SMILESO=C1c2ccccc2C(=O)N1CCC(=O)N(CCc1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H24N2O5S/c26-21(11-14-25-22(27)19-8-4-5-9-20(19)23(25)28)24(18-12-15-31(29,30)16-18)13-10-17-6-2-1-3-7-17/h1-9,18H,10-16H2/t18-/m0/s1
InChIKeyKLUZRGIEQSSQPB-SFHVURJKSA-N
XLogP1.93
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 51.93
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

N-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-phenylethyl)acetamide
CID 78871349
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3587605
N-cyclopropyl-2-(1,3-dioxoisoindol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7697526
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide
CID 7222574
2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid
CID 60838540
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 25353996
N-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methyl-2-oxobenzimidazol-1-yl)-N-propylpropanamide
CID 99645243
N-(1,1-dioxothiolan-3-yl)-5-oxo-1-(2-phenylethyl)-N-propylpyrrolidine-3-carboxamide
CID 78771473
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide
CID 55507951
N-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)-N-propylpropanamide
CID 92546617
N-(1,1-dioxothiolan-3-yl)-3-methoxy-N-(2-phenylethyl)benzamide
CID 18593889
3-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 51664567

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)propanamide?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)propanamide (CID 41409415) is 3-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)propanamide?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)propanamide is O=C1c2ccccc2C(=O)N1CCC(=O)N(CCc1ccccc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)propanamide?
The InChIKey is KLUZRGIEQSSQPB-SFHVURJKSA-N. The full InChI is InChI=1S/C23H24N2O5S/c26-21(11-14-25-22(27)19-8-4-5-9-20(19)23(25)28)24(18-12-15-31(29,30)16-18)13-10-17-6-2-1-3-7-17/h1-9,18H,10-16H2/t18-/m0/s1.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)propanamide?
3-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)propanamide has a molecular weight of 440.52 g/mol, XLogP of 1.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 41409415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).