3-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione

C21H23N3O2S — CID 110552756

IUPAC3-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCC1CC(C)CN(C2=C(c3cccs3)C(=O)N(Cc3ccncc3)C2=O)C1
InChIInChI=1S/C21H23N3O2S/c1-14-10-15(2)12-23(11-14)19-18(17-4-3-9-27-17)20(25)24(21(19)26)13-16-5-7-22-8-6-16/h3-9,14-15H,10-13H2,1-2H3
InChIKeyOKUWNLYIGGSPNA-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.40
Rot. Bonds4

About 3-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione

3-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110552756) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110552756
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name3-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCC1CC(C)CN(C2=C(c3cccs3)C(=O)N(Cc3ccncc3)C2=O)C1
InChIInChI=1S/C21H23N3O2S/c1-14-10-15(2)12-23(11-14)19-18(17-4-3-9-27-17)20(25)24(21(19)26)13-16-5-7-22-8-6-16/h3-9,14-15H,10-13H2,1-2H3
InChIKeyOKUWNLYIGGSPNA-UHFFFAOYSA-N
XLogP3.40
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.40
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-(3,5-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552447
1-(pyridin-4-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552768
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552572
1-cycloheptyl-3-(3,5-dimethylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553167
3-(3,5-dimethylpiperidin-1-yl)-1-(2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555320
3-(2,6-dimethylmorpholin-4-yl)-1-(furan-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552646
3-(4-ethylpiperazin-1-yl)-1-[(4-methylphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552543
1-(2,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555196
3-(4-methylpiperidin-1-yl)-1-pentyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552830
3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110558897
3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110578306
4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzenesulfonamide
CID 110554637

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110552756) is 3-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione is CC1CC(C)CN(C2=C(c3cccs3)C(=O)N(Cc3ccncc3)C2=O)C1.
What is the InChIKey of 3-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is OKUWNLYIGGSPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-14-10-15(2)12-23(11-14)19-18(17-4-3-9-27-17)20(25)24(21(19)26)13-16-5-7-22-8-6-16/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of 3-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 381.50 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110552756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).