N-benzyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(1,1-dioxothiolan-3-yl)acetamide

C21H24N2O5S — CID 2999341

IUPACN-benzyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C1C2CC=CCC2C(=O)N1CC(=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H24N2O5S/c24-19(13-23-20(25)17-8-4-5-9-18(17)21(23)26)22(12-15-6-2-1-3-7-15)16-10-11-29(27,28)14-16/h1-7,16-18H,8-14H2
InChIKeyCRUAVMBGZIJEQG-UHFFFAOYSA-N
MW416.50 g/mol
LogP1.15
Rot. Bonds5

About N-benzyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(1,1-dioxothiolan-3-yl)acetamide

N-benzyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 2999341) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-benzyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID2999341
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC NameN-benzyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C1C2CC=CCC2C(=O)N1CC(=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H24N2O5S/c24-19(13-23-20(25)17-8-4-5-9-18(17)21(23)26)22(12-15-6-2-1-3-7-15)16-10-11-29(27,28)14-16/h1-7,16-18H,8-14H2
InChIKeyCRUAVMBGZIJEQG-UHFFFAOYSA-N
XLogP1.15
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of N-benzyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(1,1-dioxothiolan-3-yl)acetamide (CID 2999341) is N-benzyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for N-benzyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for N-benzyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(1,1-dioxothiolan-3-yl)acetamide is O=C1C2CC=CCC2C(=O)N1CC(=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-benzyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is CRUAVMBGZIJEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c24-19(13-23-20(25)17-8-4-5-9-18(17)21(23)26)22(12-15-6-2-1-3-7-15)16-10-11-29(27,28)14-16/h1-7,16-18H,8-14H2.
What are the key properties of N-benzyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(1,1-dioxothiolan-3-yl)acetamide?
N-benzyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 416.50 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 2999341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).