1-[4-(5-acetylthiophen-2-yl)phenyl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione

C26H24N2O4S — CID 24995389

IUPAC1-[4-(5-acetylthiophen-2-yl)phenyl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione
SMILESCC(=O)c1ccc(-c2ccc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cc2)s1
InChIInChI=1S/C26H24N2O4S/c1-17-16-27(25(31)21-6-4-3-5-7-21)14-15-28(17)26(32)24(30)20-10-8-19(9-11-20)23-13-12-22(33-23)18(2)29/h3-13,17H,14-16H2,1-2H3/t17-/m1/s1
InChIKeyFFEXPLBLMYAPAG-QGZVFWFLSA-N
MW460.56 g/mol
LogP4.17
Rot. Bonds5

About 1-[4-(5-acetylthiophen-2-yl)phenyl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione

1-[4-(5-acetylthiophen-2-yl)phenyl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione (PubChem CID 24995389) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is 1-[4-(5-acetylthiophen-2-yl)phenyl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(5-acetylthiophen-2-yl)phenyl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione
PubChem CID24995389
Molecular FormulaC26H24N2O4S
Molecular Weight460.56 g/mol
Exact Mass460.15
IUPAC Name1-[4-(5-acetylthiophen-2-yl)phenyl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione
SMILESCC(=O)c1ccc(-c2ccc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cc2)s1
InChIInChI=1S/C26H24N2O4S/c1-17-16-27(25(31)21-6-4-3-5-7-21)14-15-28(17)26(32)24(30)20-10-8-19(9-11-20)23-13-12-22(33-23)18(2)29/h3-13,17H,14-16H2,1-2H3/t17-/m1/s1
InChIKeyFFEXPLBLMYAPAG-QGZVFWFLSA-N
XLogP4.17
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-acetylthiophen-2-yl)phenyl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[4-(5-acetylthiophen-2-yl)phenyl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione (CID 24995389) is 1-[4-(5-acetylthiophen-2-yl)phenyl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-(5-acetylthiophen-2-yl)phenyl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[4-(5-acetylthiophen-2-yl)phenyl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione is CC(=O)c1ccc(-c2ccc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cc2)s1.
What is the InChIKey of 1-[4-(5-acetylthiophen-2-yl)phenyl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione?
The InChIKey is FFEXPLBLMYAPAG-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-17-16-27(25(31)21-6-4-3-5-7-21)14-15-28(17)26(32)24(30)20-10-8-19(9-11-20)23-13-12-22(33-23)18(2)29/h3-13,17H,14-16H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-[4-(5-acetylthiophen-2-yl)phenyl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione?
1-[4-(5-acetylthiophen-2-yl)phenyl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione has a molecular weight of 460.56 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-acetylthiophen-2-yl)phenyl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 24995389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).