5-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione

C23H21N3O3S — CID 37273690

IUPAC5-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione
SMILESCN1C(=O)c2ccc(C(=O)N3CCN(Cc4csc5ccccc45)CC3)cc2C1=O
InChIInChI=1S/C23H21N3O3S/c1-24-22(28)18-7-6-15(12-19(18)23(24)29)21(27)26-10-8-25(9-11-26)13-16-14-30-20-5-3-2-4-17(16)20/h2-7,12,14H,8-11,13H2,1H3
InChIKeyQRGIULQTHLATCJ-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.09
Rot. Bonds3

About 5-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione

5-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione (PubChem CID 37273690) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 5-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione
PubChem CID37273690
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name5-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione
SMILESCN1C(=O)c2ccc(C(=O)N3CCN(Cc4csc5ccccc45)CC3)cc2C1=O
InChIInChI=1S/C23H21N3O3S/c1-24-22(28)18-7-6-15(12-19(18)23(24)29)21(27)26-10-8-25(9-11-26)13-16-14-30-20-5-3-2-4-17(16)20/h2-7,12,14H,8-11,13H2,1H3
InChIKeyQRGIULQTHLATCJ-UHFFFAOYSA-N
XLogP3.09
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.09
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

2-methyl-5-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 37210584
4-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 39979475
2-methyl-5-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione
CID 24610075
[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 33261222
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-methylacetamide
CID 17434577
[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 138383820
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanol
CID 60705027
[3-(piperidin-1-ylmethyl)-1-benzothiophen-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 25060389
4-(1-benzothiophen-3-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 167808047
2-[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanol
CID 63738856
N-[3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-oxopropyl]thiophene-3-carboxamide
CID 39979796
1-(2-methyl-1,3-dioxoisoindole-5-carbonyl)piperidine-4-carboxylic acid
CID 45427138

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione (CID 37273690) is 5-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione is CN1C(=O)c2ccc(C(=O)N3CCN(Cc4csc5ccccc45)CC3)cc2C1=O.
What is the InChIKey of 5-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione?
The InChIKey is QRGIULQTHLATCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-24-22(28)18-7-6-15(12-19(18)23(24)29)21(27)26-10-8-25(9-11-26)13-16-14-30-20-5-3-2-4-17(16)20/h2-7,12,14H,8-11,13H2,1H3.
What are the key properties of 5-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione?
5-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione has a molecular weight of 419.51 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 37273690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).