1-(2-chlorophenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-thiophen-2-ylpyrrole-2,5-dione

C21H22ClN3O2S — CID 110555557

IUPAC1-(2-chlorophenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCN1CCC(N(C)C2=C(c3cccs3)C(=O)N(c3ccccc3Cl)C2=O)CC1
InChIInChI=1S/C21H22ClN3O2S/c1-23-11-9-14(10-12-23)24(2)19-18(17-8-5-13-28-17)20(26)25(21(19)27)16-7-4-3-6-15(16)22/h3-8,13-14H,9-12H2,1-2H3
InChIKeyKSNFBBTZONYBOL-UHFFFAOYSA-N
MW415.95 g/mol
LogP3.71
Rot. Bonds4

About 1-(2-chlorophenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-thiophen-2-ylpyrrole-2,5-dione

1-(2-chlorophenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110555557) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110555557
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name1-(2-chlorophenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCN1CCC(N(C)C2=C(c3cccs3)C(=O)N(c3ccccc3Cl)C2=O)CC1
InChIInChI=1S/C21H22ClN3O2S/c1-23-11-9-14(10-12-23)24(2)19-18(17-8-5-13-28-17)20(26)25(21(19)27)16-7-4-3-6-15(16)22/h3-8,13-14H,9-12H2,1-2H3
InChIKeyKSNFBBTZONYBOL-UHFFFAOYSA-N
XLogP3.71
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(2-chlorophenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-thiophen-2-ylpyrrole-2,5-dione (CID 110555557) is 1-(2-chlorophenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(2-chlorophenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-thiophen-2-ylpyrrole-2,5-dione is CN1CCC(N(C)C2=C(c3cccs3)C(=O)N(c3ccccc3Cl)C2=O)CC1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is KSNFBBTZONYBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-23-11-9-14(10-12-23)24(2)19-18(17-8-5-13-28-17)20(26)25(21(19)27)16-7-4-3-6-15(16)22/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-thiophen-2-ylpyrrole-2,5-dione?
1-(2-chlorophenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 415.95 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110555557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).