4-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C20H23N3O5S2 — CID 46565542

IUPAC4-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)C4C5C=CC(C5)C4C3=O)CC2)s1
InChIInChI=1S/C20H23N3O5S2/c1-12-2-5-16(29-12)30(27,28)22-8-6-21(7-9-22)15(24)11-23-19(25)17-13-3-4-14(10-13)18(17)20(23)26/h2-5,13-14,17-18H,6-11H2,1H3
InChIKeyOWSXVNAJYJDDJP-UHFFFAOYSA-N
MW449.55 g/mol
LogP0.70
Rot. Bonds4

About 4-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 46565542) has the molecular formula C20H23N3O5S2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID46565542
Molecular FormulaC20H23N3O5S2
Molecular Weight449.55 g/mol
Exact Mass449.11
IUPAC Name4-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)C4C5C=CC(C5)C4C3=O)CC2)s1
InChIInChI=1S/C20H23N3O5S2/c1-12-2-5-16(29-12)30(27,28)22-8-6-21(7-9-22)15(24)11-23-19(25)17-13-3-4-14(10-13)18(17)20(23)26/h2-5,13-14,17-18H,6-11H2,1H3
InChIKeyOWSXVNAJYJDDJP-UHFFFAOYSA-N
XLogP0.70
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 46565542) is 4-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)C4C5C=CC(C5)C4C3=O)CC2)s1.
What is the InChIKey of 4-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is OWSXVNAJYJDDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S2/c1-12-2-5-16(29-12)30(27,28)22-8-6-21(7-9-22)15(24)11-23-19(25)17-13-3-4-14(10-13)18(17)20(23)26/h2-5,13-14,17-18H,6-11H2,1H3.
What are the key properties of 4-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 449.55 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 46565542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).