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

C19H19N3O3S — CID 56853139

IUPAC2-methyl-4-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]isoindole-1,3-dione
SMILESCN1C(=O)c2cccc(N3CCN(C(=O)Cc4ccsc4)CC3)c2C1=O
InChIInChI=1S/C19H19N3O3S/c1-20-18(24)14-3-2-4-15(17(14)19(20)25)21-6-8-22(9-7-21)16(23)11-13-5-10-26-12-13/h2-5,10,12H,6-9,11H2,1H3
InChIKeyAKKFNZBZGMKWLT-UHFFFAOYSA-N
MW369.45 g/mol
LogP1.87
Rot. Bonds3

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

2-methyl-4-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]isoindole-1,3-dione (PubChem CID 56853139) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-methyl-4-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-methyl-4-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]isoindole-1,3-dione
PubChem CID56853139
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name2-methyl-4-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]isoindole-1,3-dione
SMILESCN1C(=O)c2cccc(N3CCN(C(=O)Cc4ccsc4)CC3)c2C1=O
InChIInChI=1S/C19H19N3O3S/c1-20-18(24)14-3-2-4-15(17(14)19(20)25)21-6-8-22(9-7-21)16(23)11-13-5-10-26-12-13/h2-5,10,12H,6-9,11H2,1H3
InChIKeyAKKFNZBZGMKWLT-UHFFFAOYSA-N
XLogP1.87
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 51.87
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-[4-(3-aminophenyl)piperazin-1-yl]-2-thiophen-3-ylethanone
CID 43461699
1-(azocan-1-yl)-2-thiophen-3-ylethanone
CID 112769654
4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 26357966
4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 56858739
1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-thiophen-3-ylethanone
CID 77088988
4-(2-thiophen-3-ylacetyl)piperazine-1-sulfonamide
CID 61129944
4-(2-thiophen-3-ylacetyl)piperazine-2,6-dione
CID 66085882
1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-thiophen-3-ylethanone
CID 31123489
2-methyl-4-[4-(quinoline-6-carbonyl)piperazin-1-yl]isoindole-1,3-dione
CID 126463228
2-(1,3-thiazol-2-ylmethyl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 42432081
2-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]propanethioamide
CID 63339604
2-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]propanenitrile
CID 63337850

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-methyl-4-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]isoindole-1,3-dione (CID 56853139) is 2-methyl-4-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-methyl-4-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-methyl-4-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]isoindole-1,3-dione is CN1C(=O)c2cccc(N3CCN(C(=O)Cc4ccsc4)CC3)c2C1=O.
What is the InChIKey of 2-methyl-4-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is AKKFNZBZGMKWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-20-18(24)14-3-2-4-15(17(14)19(20)25)21-6-8-22(9-7-21)16(23)11-13-5-10-26-12-13/h2-5,10,12H,6-9,11H2,1H3.
What are the key properties of 2-methyl-4-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]isoindole-1,3-dione?
2-methyl-4-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 369.45 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 56853139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).