3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione

C22H24N2O4S — CID 110555184

IUPAC3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1ccc(C)cc1N1C(=O)C(c2cccs2)=C(N2CCCC(CO)C2)C1=O
InChIInChI=1S/C22H24N2O4S/c1-14-7-8-17(28-2)16(11-14)24-21(26)19(18-6-4-10-29-18)20(22(24)27)23-9-3-5-15(12-23)13-25/h4,6-8,10-11,15,25H,3,5,9,12-13H2,1-2H3
InChIKeyJETJFYVTKXIHRY-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.05
Rot. Bonds5

About 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione

3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110555184) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110555184
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1ccc(C)cc1N1C(=O)C(c2cccs2)=C(N2CCCC(CO)C2)C1=O
InChIInChI=1S/C22H24N2O4S/c1-14-7-8-17(28-2)16(11-14)24-21(26)19(18-6-4-10-29-18)20(22(24)27)23-9-3-5-15(12-23)13-25/h4,6-8,10-11,15,25H,3,5,9,12-13H2,1-2H3
InChIKeyJETJFYVTKXIHRY-UHFFFAOYSA-N
XLogP3.05
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554712
1-(3-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554625
1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553191
3-(3,4-dimethoxyphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110565089
1-(2,5-dimethylphenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110550084
3-[3-(hydroxymethyl)piperidin-1-yl]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552936
3-[3-(hydroxymethyl)piperidin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552418
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110567441
1-(3-chloro-4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554038
3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571626
1-(4-chloro-2-methylphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567542
1-(2-methylphenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555319

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110555184) is 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is COc1ccc(C)cc1N1C(=O)C(c2cccs2)=C(N2CCCC(CO)C2)C1=O.
What is the InChIKey of 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is JETJFYVTKXIHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-14-7-8-17(28-2)16(11-14)24-21(26)19(18-6-4-10-29-18)20(22(24)27)23-9-3-5-15(12-23)13-25/h4,6-8,10-11,15,25H,3,5,9,12-13H2,1-2H3.
What are the key properties of 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 412.51 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110555184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).