3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione

C25H24N4O3S — CID 2983364

IUPAC3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
SMILESO=C(c1ccc(N2CCN(C3CC(=O)N(Cc4cccs4)C3=O)CC2)cc1)c1cccnc1
InChIInChI=1S/C25H24N4O3S/c30-23-15-22(25(32)29(23)17-21-4-2-14-33-21)28-12-10-27(11-13-28)20-7-5-18(6-8-20)24(31)19-3-1-9-26-16-19/h1-9,14,16,22H,10-13,15,17H2
InChIKeyCCAIMBPRSDDPNN-UHFFFAOYSA-N
MW460.56 g/mol
LogP2.82
Rot. Bonds6

About 3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione

3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione (PubChem CID 2983364) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
PubChem CID2983364
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
SMILESO=C(c1ccc(N2CCN(C3CC(=O)N(Cc4cccs4)C3=O)CC2)cc1)c1cccnc1
InChIInChI=1S/C25H24N4O3S/c30-23-15-22(25(32)29(23)17-21-4-2-14-33-21)28-12-10-27(11-13-28)20-7-5-18(6-8-20)24(31)19-3-1-9-26-16-19/h1-9,14,16,22H,10-13,15,17H2
InChIKeyCCAIMBPRSDDPNN-UHFFFAOYSA-N
XLogP2.82
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione (CID 2983364) is 3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione is O=C(c1ccc(N2CCN(C3CC(=O)N(Cc4cccs4)C3=O)CC2)cc1)c1cccnc1.
What is the InChIKey of 3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione?
The InChIKey is CCAIMBPRSDDPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c30-23-15-22(25(32)29(23)17-21-4-2-14-33-21)28-12-10-27(11-13-28)20-7-5-18(6-8-20)24(31)19-3-1-9-26-16-19/h1-9,14,16,22H,10-13,15,17H2.
What are the key properties of 3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione?
3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione has a molecular weight of 460.56 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2983364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).