3-(4-piperidin-1-ylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione

C25H24N4O2S — CID 110590682

IUPAC3-(4-piperidin-1-ylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(Nc2ccc(N3CCCCC3)cc2)=C(c2cccs2)C(=O)N1Cc1ccccn1
InChIInChI=1S/C25H24N4O2S/c30-24-22(21-8-6-16-32-21)23(25(31)29(24)17-19-7-2-3-13-26-19)27-18-9-11-20(12-10-18)28-14-4-1-5-15-28/h2-3,6-13,16,27H,1,4-5,14-15,17H2
InChIKeySHMKOYJIGKCETC-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.53
Rot. Bonds6

About 3-(4-piperidin-1-ylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione

3-(4-piperidin-1-ylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110590682) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 3-(4-piperidin-1-ylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-piperidin-1-ylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110590682
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name3-(4-piperidin-1-ylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(Nc2ccc(N3CCCCC3)cc2)=C(c2cccs2)C(=O)N1Cc1ccccn1
InChIInChI=1S/C25H24N4O2S/c30-24-22(21-8-6-16-32-21)23(25(31)29(24)17-19-7-2-3-13-26-19)27-18-9-11-20(12-10-18)28-14-4-1-5-15-28/h2-3,6-13,16,27H,1,4-5,14-15,17H2
InChIKeySHMKOYJIGKCETC-UHFFFAOYSA-N
XLogP4.53
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-(1,3-benzodioxol-5-ylamino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552706
1-(2-morpholin-4-ylethyl)-3-(4-piperidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591199
3-(2,3-dimethylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590701
3-[4-(4-methylpiperidin-1-yl)anilino]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590796
1-(4-methoxyphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591552
1-(2,5-dimethylphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591692
1-benzyl-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590782
3-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591782
3-(4-ethoxyanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590755
3-(2-ethoxyanilino)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590395
3-[4-(diethylamino)anilino]-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590741
1-benzyl-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590769

Frequently Asked Questions

What is the IUPAC name of 3-(4-piperidin-1-ylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(4-piperidin-1-ylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110590682) is 3-(4-piperidin-1-ylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-piperidin-1-ylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-piperidin-1-ylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione is O=C1C(Nc2ccc(N3CCCCC3)cc2)=C(c2cccs2)C(=O)N1Cc1ccccn1.
What is the InChIKey of 3-(4-piperidin-1-ylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is SHMKOYJIGKCETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c30-24-22(21-8-6-16-32-21)23(25(31)29(24)17-19-7-2-3-13-26-19)27-18-9-11-20(12-10-18)28-14-4-1-5-15-28/h2-3,6-13,16,27H,1,4-5,14-15,17H2.
What are the key properties of 3-(4-piperidin-1-ylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-(4-piperidin-1-ylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 444.56 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-piperidin-1-ylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110590682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).