3-(4-ethylpiperazin-1-yl)-1-[(4-methylphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione

C22H25N3O2S — CID 110552543

IUPAC3-(4-ethylpiperazin-1-yl)-1-[(4-methylphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3cccs3)C(=O)N(Cc3ccc(C)cc3)C2=O)CC1
InChIInChI=1S/C22H25N3O2S/c1-3-23-10-12-24(13-11-23)20-19(18-5-4-14-28-18)21(26)25(22(20)27)15-17-8-6-16(2)7-9-17/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyCKDLATFYJNJEPC-UHFFFAOYSA-N
MW395.53 g/mol
LogP2.97
Rot. Bonds5

About 3-(4-ethylpiperazin-1-yl)-1-[(4-methylphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione

3-(4-ethylpiperazin-1-yl)-1-[(4-methylphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110552543) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 3-(4-ethylpiperazin-1-yl)-1-[(4-methylphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethylpiperazin-1-yl)-1-[(4-methylphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110552543
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name3-(4-ethylpiperazin-1-yl)-1-[(4-methylphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3cccs3)C(=O)N(Cc3ccc(C)cc3)C2=O)CC1
InChIInChI=1S/C22H25N3O2S/c1-3-23-10-12-24(13-11-23)20-19(18-5-4-14-28-18)21(26)25(22(20)27)15-17-8-6-16(2)7-9-17/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyCKDLATFYJNJEPC-UHFFFAOYSA-N
XLogP2.97
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552484
1-(4-chlorophenyl)-3-(4-ethylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554576
3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110544101
1-benzyl-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559262
1-(pyridin-4-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552768
3-(4-ethylpiperazin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552228
3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110569459
ethyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate
CID 110552164
3-(4-ethylpiperazin-1-yl)-1-(furan-2-ylmethyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572131
3-(4-ethylpiperazin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110558902
3-(4-methylpiperazin-1-yl)-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553444
3-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552756

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperazin-1-yl)-1-[(4-methylphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(4-ethylpiperazin-1-yl)-1-[(4-methylphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione (CID 110552543) is 3-(4-ethylpiperazin-1-yl)-1-[(4-methylphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethylpiperazin-1-yl)-1-[(4-methylphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethylpiperazin-1-yl)-1-[(4-methylphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione is CCN1CCN(C2=C(c3cccs3)C(=O)N(Cc3ccc(C)cc3)C2=O)CC1.
What is the InChIKey of 3-(4-ethylpiperazin-1-yl)-1-[(4-methylphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is CKDLATFYJNJEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-3-23-10-12-24(13-11-23)20-19(18-5-4-14-28-18)21(26)25(22(20)27)15-17-8-6-16(2)7-9-17/h4-9,14H,3,10-13,15H2,1-2H3.
What are the key properties of 3-(4-ethylpiperazin-1-yl)-1-[(4-methylphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione?
3-(4-ethylpiperazin-1-yl)-1-[(4-methylphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 395.53 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazin-1-yl)-1-[(4-methylphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110552543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).