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

C21H22N2O3S — CID 110554712

IUPAC3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1cccc(N2C(=O)C(c3cccs3)=C(N3CCCC(CO)C3)C2=O)c1
InChIInChI=1S/C21H22N2O3S/c1-14-5-2-7-16(11-14)23-20(25)18(17-8-4-10-27-17)19(21(23)26)22-9-3-6-15(12-22)13-24/h2,4-5,7-8,10-11,15,24H,3,6,9,12-13H2,1H3
InChIKeyBHEDADSNJGENMN-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.05
Rot. Bonds4

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

3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110554712) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110554712
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1cccc(N2C(=O)C(c3cccs3)=C(N3CCCC(CO)C3)C2=O)c1
InChIInChI=1S/C21H22N2O3S/c1-14-5-2-7-16(11-14)23-20(25)18(17-8-4-10-27-17)19(21(23)26)22-9-3-6-15(12-22)13-24/h2,4-5,7-8,10-11,15,24H,3,6,9,12-13H2,1H3
InChIKeyBHEDADSNJGENMN-UHFFFAOYSA-N
XLogP3.05
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554625
3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574074
3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555184
1-(3-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554697
3-(4-benzylpiperidin-1-yl)-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554688
3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-phenylpyrrole-2,5-dione
CID 110579824
1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553191
1-(3-methylphenyl)-3-morpholin-4-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554691
3-[3-(hydroxymethyl)piperidin-1-yl]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552936
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554698
3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571626
3-(2,4-dimethylphenyl)-1-(3-ethoxyphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110577905

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110554712) is 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is Cc1cccc(N2C(=O)C(c3cccs3)=C(N3CCCC(CO)C3)C2=O)c1.
What is the InChIKey of 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is BHEDADSNJGENMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-14-5-2-7-16(11-14)23-20(25)18(17-8-4-10-27-17)19(21(23)26)22-9-3-6-15(12-22)13-24/h2,4-5,7-8,10-11,15,24H,3,6,9,12-13H2,1H3.
What are the key properties of 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 382.49 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110554712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).