1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione

C22H22N2O4S — CID 110552572

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCC1CCCN(C2=C(c3cccs3)C(=O)N(Cc3ccc4c(c3)OCO4)C2=O)C1
InChIInChI=1S/C22H22N2O4S/c1-14-4-2-8-23(11-14)20-19(18-5-3-9-29-18)21(25)24(22(20)26)12-15-6-7-16-17(10-15)28-13-27-16/h3,5-7,9-10,14H,2,4,8,11-13H2,1H3
InChIKeyKLLKTIOARAZYAZ-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.49
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione

1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110552572) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110552572
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCC1CCCN(C2=C(c3cccs3)C(=O)N(Cc3ccc4c(c3)OCO4)C2=O)C1
InChIInChI=1S/C22H22N2O4S/c1-14-4-2-8-23(11-14)20-19(18-5-3-9-29-18)21(25)24(22(20)26)12-15-6-7-16-17(10-15)28-13-27-16/h3,5-7,9-10,14H,2,4,8,11-13H2,1H3
InChIKeyKLLKTIOARAZYAZ-UHFFFAOYSA-N
XLogP3.49
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552575
3-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552756
3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552447
1-(2-methylphenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555319
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590631
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590638
1-(2,3-dichlorophenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555576
1-(3,4-difluorophenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555388
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110543391
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110543387
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110572066
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546310

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110552572) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione is CC1CCCN(C2=C(c3cccs3)C(=O)N(Cc3ccc4c(c3)OCO4)C2=O)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is KLLKTIOARAZYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-14-4-2-8-23(11-14)20-19(18-5-3-9-29-18)21(25)24(22(20)26)12-15-6-7-16-17(10-15)28-13-27-16/h3,5-7,9-10,14H,2,4,8,11-13H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 410.50 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110552572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).