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

C26H27N3O4S — CID 23627892

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5cccs5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C26H27N3O4S/c1-32-22-9-8-18(15-23(22)33-2)16-29-25(30)20-6-3-7-21(24(20)26(29)31)28-12-10-27(11-13-28)17-19-5-4-14-34-19/h3-9,14-15H,10-13,16-17H2,1-2H3
InChIKeyTUOSMHZMDIQOFF-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.88
Rot. Bonds7

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

2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione (PubChem CID 23627892) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
PubChem CID23627892
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5cccs5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C26H27N3O4S/c1-32-22-9-8-18(15-23(22)33-2)16-29-25(30)20-6-3-7-21(24(20)26(29)31)28-12-10-27(11-13-28)17-19-5-4-14-34-19/h3-9,14-15H,10-13,16-17H2,1-2H3
InChIKeyTUOSMHZMDIQOFF-UHFFFAOYSA-N
XLogP3.88
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 23627894
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-phenylpropyl)piperazin-1-yl]isoindole-1,3-dione
CID 23627671
2-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
CID 23627428
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 45246810
1-(2-methoxyphenyl)-4-(thiophen-2-ylmethyl)piperazine
CID 763703
4-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 42451238
4-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
CID 45181090
4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 56855976
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-benzothiophen-2-ylmethyl)-4-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
CID 26360594

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione (CID 23627892) is 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione is COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5cccs5)CC4)c3C2=O)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is TUOSMHZMDIQOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-32-22-9-8-18(15-23(22)33-2)16-29-25(30)20-6-3-7-21(24(20)26(29)31)28-12-10-27(11-13-28)17-19-5-4-14-34-19/h3-9,14-15H,10-13,16-17H2,1-2H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione?
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 477.59 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 23627892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).