1-cyclooctyl-3-(4-phenylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione

C26H31N3O2S — CID 110553211

IUPAC1-cyclooctyl-3-(4-phenylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(c2cccs2)=C(N2CCN(c3ccccc3)CC2)C(=O)N1C1CCCCCCC1
InChIInChI=1S/C26H31N3O2S/c30-25-23(22-14-9-19-32-22)24(26(31)29(25)21-12-5-2-1-3-6-13-21)28-17-15-27(16-18-28)20-10-7-4-8-11-20/h4,7-11,14,19,21H,1-3,5-6,12-13,15-18H2
InChIKeyPBHHUOQIRZXMPZ-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.76
Rot. Bonds4

About 1-cyclooctyl-3-(4-phenylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione

1-cyclooctyl-3-(4-phenylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110553211) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is 1-cyclooctyl-3-(4-phenylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-cyclooctyl-3-(4-phenylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110553211
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Name1-cyclooctyl-3-(4-phenylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(c2cccs2)=C(N2CCN(c3ccccc3)CC2)C(=O)N1C1CCCCCCC1
InChIInChI=1S/C26H31N3O2S/c30-25-23(22-14-9-19-32-22)24(26(31)29(25)21-12-5-2-1-3-6-13-21)28-17-15-27(16-18-28)20-10-7-4-8-11-20/h4,7-11,14,19,21H,1-3,5-6,12-13,15-18H2
InChIKeyPBHHUOQIRZXMPZ-UHFFFAOYSA-N
XLogP4.76
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.76
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-cycloheptyl-3-(4-phenylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553176
1-cyclooctyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553213
1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553170
1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553191
1-cycloheptyl-3-(3,5-dimethylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553167
1-cyclohexyl-3-(3,4-dihydro-2H-quinolin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553150
3-chloro-1-cyclohexyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110583044
1-cyclododecyl-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559713
1-(2-morpholin-4-ylethyl)-3-(4-phenylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553661
ethyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate
CID 110552164
1-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552998
1-(3-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554697

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-3-(4-phenylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-cyclooctyl-3-(4-phenylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110553211) is 1-cyclooctyl-3-(4-phenylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-cyclooctyl-3-(4-phenylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-cyclooctyl-3-(4-phenylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione is O=C1C(c2cccs2)=C(N2CCN(c3ccccc3)CC2)C(=O)N1C1CCCCCCC1.
What is the InChIKey of 1-cyclooctyl-3-(4-phenylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is PBHHUOQIRZXMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c30-25-23(22-14-9-19-32-22)24(26(31)29(25)21-12-5-2-1-3-6-13-21)28-17-15-27(16-18-28)20-10-7-4-8-11-20/h4,7-11,14,19,21H,1-3,5-6,12-13,15-18H2.
What are the key properties of 1-cyclooctyl-3-(4-phenylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
1-cyclooctyl-3-(4-phenylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 449.62 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-3-(4-phenylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110553211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).