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

C19H21N3O3S — CID 2981304

IUPAC3-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1Cc1cccs1
InChIInChI=1S/C19H21N3O3S/c23-15-5-3-14(4-6-15)20-7-9-21(10-8-20)17-12-18(24)22(19(17)25)13-16-2-1-11-26-16/h1-6,11,17,23H,7-10,12-13H2
InChIKeyUPUVGXCCEJUGMF-UHFFFAOYSA-N
MW371.46 g/mol
LogP1.90
Rot. Bonds4

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

3-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione (PubChem CID 2981304) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
PubChem CID2981304
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name3-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1Cc1cccs1
InChIInChI=1S/C19H21N3O3S/c23-15-5-3-14(4-6-15)20-7-9-21(10-8-20)17-12-18(24)22(19(17)25)13-16-2-1-11-26-16/h1-6,11,17,23H,7-10,12-13H2
InChIKeyUPUVGXCCEJUGMF-UHFFFAOYSA-N
XLogP1.90
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-hydroxyphenyl)piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione (CID 2981304) is 3-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione is O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1Cc1cccs1.
What is the InChIKey of 3-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione?
The InChIKey is UPUVGXCCEJUGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c23-15-5-3-14(4-6-15)20-7-9-21(10-8-20)17-12-18(24)22(19(17)25)13-16-2-1-11-26-16/h1-6,11,17,23H,7-10,12-13H2.
What are the key properties of 3-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione?
3-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione has a molecular weight of 371.46 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2981304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).