1-octyl-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione

C21H30N2O2S — CID 110553714

IUPAC1-octyl-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCCCCCCN1C(=O)C(c2cccs2)=C(N2CCCCC2)C1=O
InChIInChI=1S/C21H30N2O2S/c1-2-3-4-5-6-10-15-23-20(24)18(17-12-11-16-26-17)19(21(23)25)22-13-8-7-9-14-22/h11-12,16H,2-10,13-15H2,1H3
InChIKeyFYXCTFGXNSIMBC-UHFFFAOYSA-N
MW374.55 g/mol
LogP4.67
Rot. Bonds9

About 1-octyl-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione

1-octyl-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110553714) has the molecular formula C21H30N2O2S and a molecular weight of 374.55 g/mol. Its IUPAC name is 1-octyl-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-octyl-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110553714
Molecular FormulaC21H30N2O2S
Molecular Weight374.55 g/mol
Exact Mass374.20
IUPAC Name1-octyl-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCCCCCCN1C(=O)C(c2cccs2)=C(N2CCCCC2)C1=O
InChIInChI=1S/C21H30N2O2S/c1-2-3-4-5-6-10-15-23-20(24)18(17-12-11-16-26-17)19(21(23)25)22-13-8-7-9-14-22/h11-12,16H,2-10,13-15H2,1H3
InChIKeyFYXCTFGXNSIMBC-UHFFFAOYSA-N
XLogP4.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylpiperidin-1-yl)-1-pentyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552830
1-octyl-3,4-dithiophen-2-ylpyrrole-2,5-dione
CID 132937304
1-hexyl-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110572931
1-[2-(4-chlorophenyl)ethyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552304
1-[2-(4-fluorophenyl)ethyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552332
1-methyl-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552990
3-[3-(hydroxymethyl)piperidin-1-yl]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552936
1-decyl-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110544258
1-(3-ethoxypropyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553613
1-[2-(3,5-dimethylphenoxy)ethyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553751
1-propyl-3-(4-pyridin-2-ylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552922
1-hexyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553508

Frequently Asked Questions

What is the IUPAC name of 1-octyl-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-octyl-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione (CID 110553714) is 1-octyl-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-octyl-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-octyl-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione is CCCCCCCCN1C(=O)C(c2cccs2)=C(N2CCCCC2)C1=O.
What is the InChIKey of 1-octyl-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is FYXCTFGXNSIMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2S/c1-2-3-4-5-6-10-15-23-20(24)18(17-12-11-16-26-17)19(21(23)25)22-13-8-7-9-14-22/h11-12,16H,2-10,13-15H2,1H3.
What are the key properties of 1-octyl-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione?
1-octyl-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 374.55 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110553714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).