3-(4-methylpiperazin-1-yl)-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione

C17H23N3O2S — CID 110553444

IUPAC3-(4-methylpiperazin-1-yl)-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCC(C)CN1C(=O)C(c2cccs2)=C(N2CCN(C)CC2)C1=O
InChIInChI=1S/C17H23N3O2S/c1-12(2)11-20-16(21)14(13-5-4-10-23-13)15(17(20)22)19-8-6-18(3)7-9-19/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyBXZGBRORVKTLGB-UHFFFAOYSA-N
MW333.46 g/mol
LogP1.73
Rot. Bonds4

About 3-(4-methylpiperazin-1-yl)-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione

3-(4-methylpiperazin-1-yl)-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110553444) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110553444
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name3-(4-methylpiperazin-1-yl)-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCC(C)CN1C(=O)C(c2cccs2)=C(N2CCN(C)CC2)C1=O
InChIInChI=1S/C17H23N3O2S/c1-12(2)11-20-16(21)14(13-5-4-10-23-13)15(17(20)22)19-8-6-18(3)7-9-19/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyBXZGBRORVKTLGB-UHFFFAOYSA-N
XLogP1.73
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 51.73
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

3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553448
1-[(2-methoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553380
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552921
1-(3,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554231
1-octyl-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553714
1-propyl-3-(4-pyridin-2-ylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552922
1-methyl-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552990
1-(3,4-difluorophenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555395
1-(2-methoxyethyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553048
1-propan-2-yl-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553811
3-(4-methylpiperidin-1-yl)-1-pentyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552830
1-(2-morpholin-4-ylethyl)-3-(4-phenylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553661

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110553444) is 3-(4-methylpiperazin-1-yl)-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione is CC(C)CN1C(=O)C(c2cccs2)=C(N2CCN(C)CC2)C1=O.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is BXZGBRORVKTLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-12(2)11-20-16(21)14(13-5-4-10-23-13)15(17(20)22)19-8-6-18(3)7-9-19/h4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-(4-methylpiperazin-1-yl)-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 333.46 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110553444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).