2-[4-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butyl]isoindole-1,3-dione

C22H23N3O4S — CID 108536450

IUPAC2-[4-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CCN(C(=O)Cc2cccs2)CC1
InChIInChI=1S/C22H23N3O4S/c26-19(8-3-9-25-21(28)17-6-1-2-7-18(17)22(25)29)23-10-12-24(13-11-23)20(27)15-16-5-4-14-30-16/h1-2,4-7,14H,3,8-13,15H2
InChIKeyXXOHXCSESPDARU-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.04
Rot. Bonds6

About 2-[4-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butyl]isoindole-1,3-dione

2-[4-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 108536450) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[4-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butyl]isoindole-1,3-dione
PubChem CID108536450
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name2-[4-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CCN(C(=O)Cc2cccs2)CC1
InChIInChI=1S/C22H23N3O4S/c26-19(8-3-9-25-21(28)17-6-1-2-7-18(17)22(25)29)23-10-12-24(13-11-23)20(27)15-16-5-4-14-30-16/h1-2,4-7,14H,3,8-13,15H2
InChIKeyXXOHXCSESPDARU-UHFFFAOYSA-N
XLogP2.04
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536789
2-(6-morpholin-4-yl-6-oxohexyl)isoindole-1,3-dione
CID 3620620
2-[4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 46463580
2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 9079094
2-[4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 108569620
2-(10-thiophen-2-yldecyl)isoindole-1,3-dione
CID 22115174
2-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108534445
2-[4-(4-cyclopentylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 134020573
2-[3-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108568447
2-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 8641971

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butyl]isoindole-1,3-dione (CID 108536450) is 2-[4-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butyl]isoindole-1,3-dione is O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCN(C(=O)Cc2cccs2)CC1.
What is the InChIKey of 2-[4-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is XXOHXCSESPDARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c26-19(8-3-9-25-21(28)17-6-1-2-7-18(17)22(25)29)23-10-12-24(13-11-23)20(27)15-16-5-4-14-30-16/h1-2,4-7,14H,3,8-13,15H2.
What are the key properties of 2-[4-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
2-[4-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 425.51 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 108536450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).