3-(4-benzylpiperidin-1-yl)-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione

C27H26N2O2S — CID 110554688

IUPAC3-(4-benzylpiperidin-1-yl)-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1cccc(N2C(=O)C(c3cccs3)=C(N3CCC(Cc4ccccc4)CC3)C2=O)c1
InChIInChI=1S/C27H26N2O2S/c1-19-7-5-10-22(17-19)29-26(30)24(23-11-6-16-32-23)25(27(29)31)28-14-12-21(13-15-28)18-20-8-3-2-4-9-20/h2-11,16-17,21H,12-15,18H2,1H3
InChIKeyXTFLEZZHDKSUPZ-UHFFFAOYSA-N
MW442.58 g/mol
LogP5.30
Rot. Bonds5

About 3-(4-benzylpiperidin-1-yl)-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione

3-(4-benzylpiperidin-1-yl)-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110554688) has the molecular formula C27H26N2O2S and a molecular weight of 442.58 g/mol. Its IUPAC name is 3-(4-benzylpiperidin-1-yl)-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-benzylpiperidin-1-yl)-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110554688
Molecular FormulaC27H26N2O2S
Molecular Weight442.58 g/mol
Exact Mass442.17
IUPAC Name3-(4-benzylpiperidin-1-yl)-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1cccc(N2C(=O)C(c3cccs3)=C(N3CCC(Cc4ccccc4)CC3)C2=O)c1
InChIInChI=1S/C27H26N2O2S/c1-19-7-5-10-22(17-19)29-26(30)24(23-11-6-16-32-23)25(27(29)31)28-14-12-21(13-15-28)18-20-8-3-2-4-9-20/h2-11,16-17,21H,12-15,18H2,1H3
InChIKeyXTFLEZZHDKSUPZ-UHFFFAOYSA-N
XLogP5.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554697
1-(3-methylphenyl)-3-morpholin-4-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554691
3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554712
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554698
3-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552375
3-(4-benzylpiperidin-1-yl)-1-prop-2-enyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553544
3-(4-benzylpiperidin-1-yl)-1-(3-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110560358
1-(2-fluorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554133
3-(4-methylpiperidin-1-yl)-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110551945
1-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552998
3-(4-benzylpiperidin-1-yl)-1-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561813
1-(3-methoxyphenyl)-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552038

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidin-1-yl)-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(4-benzylpiperidin-1-yl)-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110554688) is 3-(4-benzylpiperidin-1-yl)-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-benzylpiperidin-1-yl)-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-benzylpiperidin-1-yl)-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is Cc1cccc(N2C(=O)C(c3cccs3)=C(N3CCC(Cc4ccccc4)CC3)C2=O)c1.
What is the InChIKey of 3-(4-benzylpiperidin-1-yl)-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is XTFLEZZHDKSUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2S/c1-19-7-5-10-22(17-19)29-26(30)24(23-11-6-16-32-23)25(27(29)31)28-14-12-21(13-15-28)18-20-8-3-2-4-9-20/h2-11,16-17,21H,12-15,18H2,1H3.
What are the key properties of 3-(4-benzylpiperidin-1-yl)-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-(4-benzylpiperidin-1-yl)-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 442.58 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperidin-1-yl)-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110554688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).