1-(2-methylphenyl)-3-[4-(4-methylpiperidin-1-yl)anilino]-4-thiophen-2-ylpyrrole-2,5-dione

C27H27N3O2S — CID 110592310

IUPAC1-(2-methylphenyl)-3-[4-(4-methylpiperidin-1-yl)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1ccccc1N1C(=O)C(Nc2ccc(N3CCC(C)CC3)cc2)=C(c2cccs2)C1=O
InChIInChI=1S/C27H27N3O2S/c1-18-13-15-29(16-14-18)21-11-9-20(10-12-21)28-25-24(23-8-5-17-33-23)26(31)30(27(25)32)22-7-4-3-6-19(22)2/h3-12,17-18,28H,13-16H2,1-2H3
InChIKeyGLPJFFZEJVXGRK-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.69
Rot. Bonds5

About 1-(2-methylphenyl)-3-[4-(4-methylpiperidin-1-yl)anilino]-4-thiophen-2-ylpyrrole-2,5-dione

1-(2-methylphenyl)-3-[4-(4-methylpiperidin-1-yl)anilino]-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110592310) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[4-(4-methylpiperidin-1-yl)anilino]-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[4-(4-methylpiperidin-1-yl)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110592310
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC Name1-(2-methylphenyl)-3-[4-(4-methylpiperidin-1-yl)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1ccccc1N1C(=O)C(Nc2ccc(N3CCC(C)CC3)cc2)=C(c2cccs2)C1=O
InChIInChI=1S/C27H27N3O2S/c1-18-13-15-29(16-14-18)21-11-9-20(10-12-21)28-25-24(23-8-5-17-33-23)26(31)30(27(25)32)22-7-4-3-6-19(22)2/h3-12,17-18,28H,13-16H2,1-2H3
InChIKeyGLPJFFZEJVXGRK-UHFFFAOYSA-N
XLogP5.69
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.69
H-Bond Donors ≤ 51
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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Related Compounds

1-(2,5-dimethylphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591692
3-[4-(4-methylpiperidin-1-yl)anilino]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590796
3-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591782
1-(4-methoxyphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591552
1-(2-methylphenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555319
3-(3,5-dimethylpiperidin-1-yl)-1-(2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555320
3-(4-fluorophenyl)-1-(2-methylphenyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110587443
1-(2-methylphenyl)-3-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110585754
3-(3,4-dimethylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591704
1-(2,4-dimethylphenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592247
3-anilino-1-(3,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591370
4-[3-[4-(4-methylpiperidin-1-yl)anilino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzonitrile
CID 110596038

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[4-(4-methylpiperidin-1-yl)anilino]-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(2-methylphenyl)-3-[4-(4-methylpiperidin-1-yl)anilino]-4-thiophen-2-ylpyrrole-2,5-dione (CID 110592310) is 1-(2-methylphenyl)-3-[4-(4-methylpiperidin-1-yl)anilino]-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(2-methylphenyl)-3-[4-(4-methylpiperidin-1-yl)anilino]-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(2-methylphenyl)-3-[4-(4-methylpiperidin-1-yl)anilino]-4-thiophen-2-ylpyrrole-2,5-dione is Cc1ccccc1N1C(=O)C(Nc2ccc(N3CCC(C)CC3)cc2)=C(c2cccs2)C1=O.
What is the InChIKey of 1-(2-methylphenyl)-3-[4-(4-methylpiperidin-1-yl)anilino]-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is GLPJFFZEJVXGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-18-13-15-29(16-14-18)21-11-9-20(10-12-21)28-25-24(23-8-5-17-33-23)26(31)30(27(25)32)22-7-4-3-6-19(22)2/h3-12,17-18,28H,13-16H2,1-2H3.
What are the key properties of 1-(2-methylphenyl)-3-[4-(4-methylpiperidin-1-yl)anilino]-4-thiophen-2-ylpyrrole-2,5-dione?
1-(2-methylphenyl)-3-[4-(4-methylpiperidin-1-yl)anilino]-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 457.60 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[4-(4-methylpiperidin-1-yl)anilino]-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110592310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).