2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide

C17H23N3O5S — CID 47909871

IUPAC2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide
SMILESCS(=O)(=O)N1CCCC(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)C1
InChIInChI=1S/C17H23N3O5S/c1-26(24,25)19-6-2-3-12(8-19)18-13(21)9-20-16(22)14-10-4-5-11(7-10)15(14)17(20)23/h4-5,10-12,14-15H,2-3,6-9H2,1H3,(H,18,21)
InChIKeyQASNWUGVXSKGFZ-UHFFFAOYSA-N
MW381.45 g/mol
LogP-0.67
Rot. Bonds4

About 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide (PubChem CID 47909871) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide.

Molecular Properties

Compound Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide
PubChem CID47909871
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide
SMILESCS(=O)(=O)N1CCCC(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)C1
InChIInChI=1S/C17H23N3O5S/c1-26(24,25)19-6-2-3-12(8-19)18-13(21)9-20-16(22)14-10-4-5-11(7-10)15(14)17(20)23/h4-5,10-12,14-15H,2-3,6-9H2,1H3,(H,18,21)
InChIKeyQASNWUGVXSKGFZ-UHFFFAOYSA-N
XLogP-0.67
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
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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Related Compounds

2-methoxy-N-(1-methylsulfonylpiperidin-3-yl)acetamide
CID 47403795
2-(4-ethoxyphenoxy)-N-(1-methylsulfonylpiperidin-3-yl)acetamide
CID 47909972
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide
CID 98090949
1-cyclopropyl-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea
CID 94211342
N-(1-methylsulfonylpiperidin-3-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 47910347
[2-(cycloheptylamino)-2-oxoethyl] 2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98362648
2-(2,4-dichlorophenoxy)-N-(1-methylsulfonylpiperidin-3-yl)acetamide
CID 47910189
(1R,2S,6S,7S)-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 29149256
(1R,2S,6S,7S)-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 29149257
4-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]benzoic acid
CID 119182615
2-(cyanomethylsulfanyl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide
CID 47908698
2-[4-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]piperidin-1-yl]-N-phenylacetamide
CID 55517957

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide?
The IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide (CID 47909871) is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide.
What is the SMILES notation for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide?
The canonical SMILES for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide is CS(=O)(=O)N1CCCC(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)C1.
What is the InChIKey of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide?
The InChIKey is QASNWUGVXSKGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-26(24,25)19-6-2-3-12(8-19)18-13(21)9-20-16(22)14-10-4-5-11(7-10)15(14)17(20)23/h4-5,10-12,14-15H,2-3,6-9H2,1H3,(H,18,21).
What are the key properties of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide?
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide has a molecular weight of 381.45 g/mol, XLogP of -0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide is sourced from PubChem (CID 47909871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).