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

C23H27N3O2S — CID 110590796

IUPAC3-[4-(4-methylpiperidin-1-yl)anilino]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(Nc2ccc(N3CCC(C)CC3)cc2)=C(c2cccs2)C1=O
InChIInChI=1S/C23H27N3O2S/c1-3-12-26-22(27)20(19-5-4-15-29-19)21(23(26)28)24-17-6-8-18(9-7-17)25-13-10-16(2)11-14-25/h4-9,15-16,24H,3,10-14H2,1-2H3
InChIKeyFBFUXXDRTNTSNX-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.59
Rot. Bonds6

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

3-[4-(4-methylpiperidin-1-yl)anilino]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110590796) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 3-[4-(4-methylpiperidin-1-yl)anilino]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(4-methylpiperidin-1-yl)anilino]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110590796
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name3-[4-(4-methylpiperidin-1-yl)anilino]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(Nc2ccc(N3CCC(C)CC3)cc2)=C(c2cccs2)C1=O
InChIInChI=1S/C23H27N3O2S/c1-3-12-26-22(27)20(19-5-4-15-29-19)21(23(26)28)24-17-6-8-18(9-7-17)25-13-10-16(2)11-14-25/h4-9,15-16,24H,3,10-14H2,1-2H3
InChIKeyFBFUXXDRTNTSNX-UHFFFAOYSA-N
XLogP4.59
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.59
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

3-[4-(4-methylpiperidin-1-yl)anilino]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110585117
1-(2-methylphenyl)-3-[4-(4-methylpiperidin-1-yl)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592310
3-(4-methoxyanilino)-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590808
1-(2-morpholin-4-ylethyl)-3-(4-piperidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591199
3-(4-methylpiperidin-1-yl)-1-pentyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552830
3-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591782
1-(2-methoxyethyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553048
3-(4-piperidin-1-ylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590682
1-(3-ethoxypropyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553613
1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591147
3-(4-methylpiperidin-1-yl)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552363
1-benzyl-3-(4-methylphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]pyrrole-2,5-dione
CID 110600616

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylpiperidin-1-yl)anilino]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-[4-(4-methylpiperidin-1-yl)anilino]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione (CID 110590796) is 3-[4-(4-methylpiperidin-1-yl)anilino]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(4-methylpiperidin-1-yl)anilino]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[4-(4-methylpiperidin-1-yl)anilino]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione is CCCN1C(=O)C(Nc2ccc(N3CCC(C)CC3)cc2)=C(c2cccs2)C1=O.
What is the InChIKey of 3-[4-(4-methylpiperidin-1-yl)anilino]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is FBFUXXDRTNTSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-3-12-26-22(27)20(19-5-4-15-29-19)21(23(26)28)24-17-6-8-18(9-7-17)25-13-10-16(2)11-14-25/h4-9,15-16,24H,3,10-14H2,1-2H3.
What are the key properties of 3-[4-(4-methylpiperidin-1-yl)anilino]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione?
3-[4-(4-methylpiperidin-1-yl)anilino]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 409.56 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylpiperidin-1-yl)anilino]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110590796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).