4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione

C28H29N3O3S — CID 45251308

IUPAC4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione
SMILESC=CCOc1ccccc1CN1CCN(c2cccc3c2C(=O)N(C(C)c2cccs2)C3=O)CC1
InChIInChI=1S/C28H29N3O3S/c1-3-17-34-24-11-5-4-8-21(24)19-29-13-15-30(16-14-29)23-10-6-9-22-26(23)28(33)31(27(22)32)20(2)25-12-7-18-35-25/h3-12,18,20H,1,13-17,19H2,2H3
InChIKeyDVHVOJUFPPEUFZ-UHFFFAOYSA-N
MW487.63 g/mol
LogP4.99
Rot. Bonds8

About 4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione

4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione (PubChem CID 45251308) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is 4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione
PubChem CID45251308
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC Name4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione
SMILESC=CCOc1ccccc1CN1CCN(c2cccc3c2C(=O)N(C(C)c2cccs2)C3=O)CC1
InChIInChI=1S/C28H29N3O3S/c1-3-17-34-24-11-5-4-8-21(24)19-29-13-15-30(16-14-29)23-10-6-9-22-26(23)28(33)31(27(22)32)20(2)25-12-7-18-35-25/h3-12,18,20H,1,13-17,19H2,2H3
InChIKeyDVHVOJUFPPEUFZ-UHFFFAOYSA-N
XLogP4.99
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-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

2-[(2-fluorophenyl)methyl]-4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
CID 26396853
2-(1-thiophen-2-ylethyl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione
CID 45227870
4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(1R)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 42171695
4-[3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione
CID 45252976
1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide
CID 125163864
4-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione
CID 45169785
4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 42471256
N-cyclohexyl-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-4-carboxamide
CID 45210846
4-[4-(2-methylbut-2-enyl)piperazin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 75193018
(3S)-N-benzyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 125173671
2-(1-benzothiophen-2-ylmethyl)-4-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
CID 26360594
4-[(3R)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-thiophen-2-ylethyl]isoindole-1,3-dione
CID 125178672

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione?
The IUPAC name of 4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione (CID 45251308) is 4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione.
What is the SMILES notation for 4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione?
The canonical SMILES for 4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione is C=CCOc1ccccc1CN1CCN(c2cccc3c2C(=O)N(C(C)c2cccs2)C3=O)CC1.
What is the InChIKey of 4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione?
The InChIKey is DVHVOJUFPPEUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-3-17-34-24-11-5-4-8-21(24)19-29-13-15-30(16-14-29)23-10-6-9-22-26(23)28(33)31(27(22)32)20(2)25-12-7-18-35-25/h3-12,18,20H,1,13-17,19H2,2H3.
What are the key properties of 4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione?
4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione has a molecular weight of 487.63 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione is sourced from PubChem (CID 45251308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).