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

C24H29N5O2S — CID 110553213

IUPAC1-cyclooctyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(c2cccs2)=C(N2CCN(c3ncccn3)CC2)C(=O)N1C1CCCCCCC1
InChIInChI=1S/C24H29N5O2S/c30-22-20(19-10-6-17-32-19)21(23(31)29(22)18-8-4-2-1-3-5-9-18)27-13-15-28(16-14-27)24-25-11-7-12-26-24/h6-7,10-12,17-18H,1-5,8-9,13-16H2
InChIKeyVXJOTQIGVCDNTP-UHFFFAOYSA-N
MW451.60 g/mol
LogP3.55
Rot. Bonds4

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

1-cyclooctyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110553213) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is 1-cyclooctyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-cyclooctyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110553213
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC Name1-cyclooctyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(c2cccs2)=C(N2CCN(c3ncccn3)CC2)C(=O)N1C1CCCCCCC1
InChIInChI=1S/C24H29N5O2S/c30-22-20(19-10-6-17-32-19)21(23(31)29(22)18-8-4-2-1-3-5-9-18)27-13-15-28(16-14-27)24-25-11-7-12-26-24/h6-7,10-12,17-18H,1-5,8-9,13-16H2
InChIKeyVXJOTQIGVCDNTP-UHFFFAOYSA-N
XLogP3.55
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-cyclooctyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclooctyl-3-(4-phenylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553211
1-cycloheptyl-3-(4-phenylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553176
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-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553170
1-cyclohexyl-3-(2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110566042
3-chloro-1-cyclohexyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110583044
1-cyclohexyl-3-(3,4-dihydro-2H-quinolin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553150
1-cyclohexyl-3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110559607
1-cyclododecyl-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559713
ethyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate
CID 110552164
1-methyl-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552990

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-cyclooctyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110553213) is 1-cyclooctyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-cyclooctyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-cyclooctyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione is O=C1C(c2cccs2)=C(N2CCN(c3ncccn3)CC2)C(=O)N1C1CCCCCCC1.
What is the InChIKey of 1-cyclooctyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is VXJOTQIGVCDNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c30-22-20(19-10-6-17-32-19)21(23(31)29(22)18-8-4-2-1-3-5-9-18)27-13-15-28(16-14-27)24-25-11-7-12-26-24/h6-7,10-12,17-18H,1-5,8-9,13-16H2.
What are the key properties of 1-cyclooctyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
1-cyclooctyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 451.60 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110553213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).