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

C26H25N3O4S — CID 45246810

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
SMILESO=C1c2cccc(N3CCN(Cc4cccs4)CC3)c2C(=O)N1CC1COc2ccccc2O1
InChIInChI=1S/C26H25N3O4S/c30-25-20-6-3-7-21(28-12-10-27(11-13-28)16-19-5-4-14-34-19)24(20)26(31)29(25)15-18-17-32-22-8-1-2-9-23(22)33-18/h1-9,14,18H,10-13,15-17H2
InChIKeyMEORLVQJCHSDFF-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.51
Rot. Bonds5

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

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione (PubChem CID 45246810) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
PubChem CID45246810
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
SMILESO=C1c2cccc(N3CCN(Cc4cccs4)CC3)c2C(=O)N1CC1COc2ccccc2O1
InChIInChI=1S/C26H25N3O4S/c30-25-20-6-3-7-21(28-12-10-27(11-13-28)16-19-5-4-14-34-19)24(20)26(31)29(25)15-18-17-32-22-8-1-2-9-23(22)33-18/h1-9,14,18H,10-13,15-17H2
InChIKeyMEORLVQJCHSDFF-UHFFFAOYSA-N
XLogP3.51
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.51
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-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
CID 28881531
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 23627892
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
CID 6933956
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 45223475
4-[4-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)isoindole-1,3-dione
CID 45221135
(3S)-N-benzyl-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 125154903
5,6-dichloro-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
CID 40598633
2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]isoindole-1,3-dione
CID 10811319
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-one
CID 13253821
(3S)-1-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
CID 98212230
1-(2-methoxyphenyl)-4-(thiophen-2-ylmethyl)piperazine
CID 763703
1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
CID 45169200

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione (CID 45246810) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione is O=C1c2cccc(N3CCN(Cc4cccs4)CC3)c2C(=O)N1CC1COc2ccccc2O1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is MEORLVQJCHSDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c30-25-20-6-3-7-21(28-12-10-27(11-13-28)16-19-5-4-14-34-19)24(20)26(31)29(25)15-18-17-32-22-8-1-2-9-23(22)33-18/h1-9,14,18H,10-13,15-17H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione?
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 475.57 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 45246810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).