4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione

C27H27N3O2S — CID 56858739

IUPAC4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
SMILESC/C(=C\c1ccccc1)CN1CCN(c2cccc3c2C(=O)N(Cc2ccsc2)C3=O)CC1
InChIInChI=1S/C27H27N3O2S/c1-20(16-21-6-3-2-4-7-21)17-28-11-13-29(14-12-28)24-9-5-8-23-25(24)27(32)30(26(23)31)18-22-10-15-33-19-22/h2-10,15-16,19H,11-14,17-18H2,1H3/b20-16+
InChIKeyHLJFZLYRWYIHOL-CAPFRKAQSA-N
MW457.60 g/mol
LogP4.77
Rot. Bonds6

About 4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione

4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione (PubChem CID 56858739) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
PubChem CID56858739
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC Name4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
SMILESC/C(=C\c1ccccc1)CN1CCN(c2cccc3c2C(=O)N(Cc2ccsc2)C3=O)CC1
InChIInChI=1S/C27H27N3O2S/c1-20(16-21-6-3-2-4-7-21)17-28-11-13-29(14-12-28)24-9-5-8-23-25(24)27(32)30(26(23)31)18-22-10-15-33-19-22/h2-10,15-16,19H,11-14,17-18H2,1H3/b20-16+
InChIKeyHLJFZLYRWYIHOL-CAPFRKAQSA-N
XLogP4.77
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.77
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

4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 26357966
4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 42485012
4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 42467134
4-[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 74806078
2-(2-imidazol-1-ylethyl)-4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]isoindole-1,3-dione
CID 56853773
4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 26279171
2-(1,3-thiazol-2-ylmethyl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 42432081
2-methyl-4-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]isoindole-1,3-dione
CID 56853139
1-[1,3-dioxo-2-(thiophen-3-ylmethyl)isoindol-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxamide
CID 26278180
4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione
CID 42172087
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 23627892
4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
CID 42381762

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione (CID 56858739) is 4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione is C/C(=C\c1ccccc1)CN1CCN(c2cccc3c2C(=O)N(Cc2ccsc2)C3=O)CC1.
What is the InChIKey of 4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione?
The InChIKey is HLJFZLYRWYIHOL-CAPFRKAQSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-20(16-21-6-3-2-4-7-21)17-28-11-13-29(14-12-28)24-9-5-8-23-25(24)27(32)30(26(23)31)18-22-10-15-33-19-22/h2-10,15-16,19H,11-14,17-18H2,1H3/b20-16+.
What are the key properties of 4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione?
4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione has a molecular weight of 457.60 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 56858739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).