1-[4-(dimethylamino)phenyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione

C21H23N3O2S — CID 110552273

IUPAC1-[4-(dimethylamino)phenyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCN(C)c1ccc(N2C(=O)C(c3cccs3)=C(N3CCCCC3)C2=O)cc1
InChIInChI=1S/C21H23N3O2S/c1-22(2)15-8-10-16(11-9-15)24-20(25)18(17-7-6-14-27-17)19(21(24)26)23-12-4-3-5-13-23/h6-11,14H,3-5,12-13H2,1-2H3
InChIKeyHRVMRWNBRULTJJ-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.58
Rot. Bonds4

About 1-[4-(dimethylamino)phenyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione

1-[4-(dimethylamino)phenyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110552273) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110552273
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name1-[4-(dimethylamino)phenyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCN(C)c1ccc(N2C(=O)C(c3cccs3)=C(N3CCCCC3)C2=O)cc1
InChIInChI=1S/C21H23N3O2S/c1-22(2)15-8-10-16(11-9-15)24-20(25)18(17-7-6-14-27-17)19(21(24)26)23-12-4-3-5-13-23/h6-11,14H,3-5,12-13H2,1-2H3
InChIKeyHRVMRWNBRULTJJ-UHFFFAOYSA-N
XLogP3.58
TPSA43.86 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 ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione (CID 110552273) is 1-[4-(dimethylamino)phenyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione is CN(C)c1ccc(N2C(=O)C(c3cccs3)=C(N3CCCCC3)C2=O)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is HRVMRWNBRULTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-22(2)15-8-10-16(11-9-15)24-20(25)18(17-7-6-14-27-17)19(21(24)26)23-12-4-3-5-13-23/h6-11,14H,3-5,12-13H2,1-2H3.
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione?
1-[4-(dimethylamino)phenyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 381.50 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110552273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).