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

C24H22FN3O2S — CID 42485012

IUPAC4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2cccc(N3CCN(Cc4ccc(F)cc4)CC3)c2C(=O)N1Cc1ccsc1
InChIInChI=1S/C24H22FN3O2S/c25-19-6-4-17(5-7-19)14-26-9-11-27(12-10-26)21-3-1-2-20-22(21)24(30)28(23(20)29)15-18-8-13-31-16-18/h1-8,13,16H,9-12,14-15H2
InChIKeyDBHRBWJAUKAGHM-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.01
Rot. Bonds5

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

4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione (PubChem CID 42485012) has the molecular formula C24H22FN3O2S and a molecular weight of 435.52 g/mol. Its IUPAC name is 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
PubChem CID42485012
Molecular FormulaC24H22FN3O2S
Molecular Weight435.52 g/mol
Exact Mass435.14
IUPAC Name4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2cccc(N3CCN(Cc4ccc(F)cc4)CC3)c2C(=O)N1Cc1ccsc1
InChIInChI=1S/C24H22FN3O2S/c25-19-6-4-17(5-7-19)14-26-9-11-27(12-10-26)21-3-1-2-20-22(21)24(30)28(23(20)29)15-18-8-13-31-16-18/h1-8,13,16H,9-12,14-15H2
InChIKeyDBHRBWJAUKAGHM-UHFFFAOYSA-N
XLogP4.01
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.01
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-[(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-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
CID 42381762
4-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
CID 45181090
4-fluoro-2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
CID 67482283
4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
CID 58295952
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 23627892
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
2-[2-(3-fluorophenyl)ethyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 26341547

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione (CID 42485012) is 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione is O=C1c2cccc(N3CCN(Cc4ccc(F)cc4)CC3)c2C(=O)N1Cc1ccsc1.
What is the InChIKey of 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione?
The InChIKey is DBHRBWJAUKAGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2S/c25-19-6-4-17(5-7-19)14-26-9-11-27(12-10-26)21-3-1-2-20-22(21)24(30)28(23(20)29)15-18-8-13-31-16-18/h1-8,13,16H,9-12,14-15H2.
What are the key properties of 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione?
4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione has a molecular weight of 435.52 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 42485012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).