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

C25H25N3O2S — CID 26357966

IUPAC4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
SMILESCc1ccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccsc3)C4=O)CC2)cc1
InChIInChI=1S/C25H25N3O2S/c1-18-5-7-19(8-6-18)15-26-10-12-27(13-11-26)22-4-2-3-21-23(22)25(30)28(24(21)29)16-20-9-14-31-17-20/h2-9,14,17H,10-13,15-16H2,1H3
InChIKeyDYWVUHGGCAIKRU-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.17
Rot. Bonds5

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

4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione (PubChem CID 26357966) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
PubChem CID26357966
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
SMILESCc1ccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccsc3)C4=O)CC2)cc1
InChIInChI=1S/C25H25N3O2S/c1-18-5-7-19(8-6-18)15-26-10-12-27(13-11-26)22-4-2-3-21-23(22)25(30)28(24(21)29)16-20-9-14-31-17-20/h2-9,14,17H,10-13,15-16H2,1H3
InChIKeyDYWVUHGGCAIKRU-UHFFFAOYSA-N
XLogP4.17
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.17
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-fluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 42485012
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
4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 56858739
4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
CID 58295952
4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 42471256
4-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
CID 45181090
4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
CID 42381762
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 23627892
1-[1,3-dioxo-2-(thiophen-3-ylmethyl)isoindol-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxamide
CID 26278180
2-methyl-4-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]isoindole-1,3-dione
CID 56853139
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2-chlorophenyl)methyl]isoindole-1,3-dione
CID 56860816

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione (CID 26357966) is 4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione is Cc1ccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccsc3)C4=O)CC2)cc1.
What is the InChIKey of 4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione?
The InChIKey is DYWVUHGGCAIKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-18-5-7-19(8-6-18)15-26-10-12-27(13-11-26)22-4-2-3-21-23(22)25(30)28(24(21)29)16-20-9-14-31-17-20/h2-9,14,17H,10-13,15-16H2,1H3.
What are the key properties of 4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione?
4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione has a molecular weight of 431.56 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 26357966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).