2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione

C20H22N4O6S — CID 45354210

IUPAC2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(C(=O)C(C)N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C20H22N4O6S/c1-12-17(14(3)30-21-12)31(28,29)23-10-8-22(9-11-23)18(25)13(2)24-19(26)15-6-4-5-7-16(15)20(24)27/h4-7,13H,8-11H2,1-3H3
InChIKeyGAWHPIAWSJVHTM-UHFFFAOYSA-N
MW446.49 g/mol
LogP0.81
Rot. Bonds4

About 2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione

2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione (PubChem CID 45354210) has the molecular formula C20H22N4O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is 2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
PubChem CID45354210
Molecular FormulaC20H22N4O6S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC Name2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(C(=O)C(C)N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C20H22N4O6S/c1-12-17(14(3)30-21-12)31(28,29)23-10-8-22(9-11-23)18(25)13(2)24-19(26)15-6-4-5-7-16(15)20(24)27/h4-7,13H,8-11H2,1-3H3
InChIKeyGAWHPIAWSJVHTM-UHFFFAOYSA-N
XLogP0.81
TPSA121.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 55337844
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 3345472
2-[1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 55344219
4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 55428768
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 26545041
(2S)-2-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 119275466
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 110811197
(2S)-2-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119694717
N-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 55451941
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(5-propan-2-yl-1,3-oxazol-4-yl)methanone
CID 75463189
[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9151427
[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9151433

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione (CID 45354210) is 2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione is Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)C(C)N2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The InChIKey is GAWHPIAWSJVHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S/c1-12-17(14(3)30-21-12)31(28,29)23-10-8-22(9-11-23)18(25)13(2)24-19(26)15-6-4-5-7-16(15)20(24)27/h4-7,13H,8-11H2,1-3H3.
What are the key properties of 2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione has a molecular weight of 446.49 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 45354210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).