2-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione

C18H17N3O3S — CID 9330923

IUPAC2-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C(c1cccs1)N1CCN(CN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C18H17N3O3S/c22-16-13-4-1-2-5-14(13)17(23)21(16)12-19-7-9-20(10-8-19)18(24)15-6-3-11-25-15/h1-6,11H,7-10,12H2
InChIKeyZVGKFLHKJJCYCW-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.76
Rot. Bonds3

About 2-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione

2-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 9330923) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione
PubChem CID9330923
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C(c1cccs1)N1CCN(CN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C18H17N3O3S/c22-16-13-4-1-2-5-14(13)17(23)21(16)12-19-7-9-20(10-8-19)18(24)15-6-3-11-25-15/h1-6,11H,7-10,12H2
InChIKeyZVGKFLHKJJCYCW-UHFFFAOYSA-N
XLogP1.76
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.76
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

1-ethyl-3-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]imidazolidine-2,4,5-trione
CID 9331419
1-methyl-3-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]benzimidazol-2-one
CID 18142015
2-(1,3-dioxoisoindol-2-yl)-N-[1-(thiophene-2-carbonyl)piperidin-4-yl]acetamide
CID 108551988
2-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]-4H-isoquinoline-1,3-dione
CID 9476773
[4-[(4-chloropyrazol-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 47446108
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
[4-(2-hydroxypropyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 82120170
2-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione
CID 7960051
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627
(4-aminopiperazin-1-yl)-thiophen-2-ylmethanone
CID 19791267
[4-(9H-fluoren-9-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 2746394
[4-[[5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 9331265

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione (CID 9330923) is 2-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione is O=C(c1cccs1)N1CCN(CN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is ZVGKFLHKJJCYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c22-16-13-4-1-2-5-14(13)17(23)21(16)12-19-7-9-20(10-8-19)18(24)15-6-3-11-25-15/h1-6,11H,7-10,12H2.
What are the key properties of 2-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione?
2-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 355.42 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 9330923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).