3-(3-methylpiperidin-1-yl)-1-(3-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione

C23H26N2O3S — CID 110551917

IUPAC3-(3-methylpiperidin-1-yl)-1-(3-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCOc1cccc(N2C(=O)C(c3cccs3)=C(N3CCCC(C)C3)C2=O)c1
InChIInChI=1S/C23H26N2O3S/c1-3-12-28-18-9-4-8-17(14-18)25-22(26)20(19-10-6-13-29-19)21(23(25)27)24-11-5-7-16(2)15-24/h4,6,8-10,13-14,16H,3,5,7,11-12,15H2,1-2H3
InChIKeyVRRIXKIFGNXBAW-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.55
Rot. Bonds6

About 3-(3-methylpiperidin-1-yl)-1-(3-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione

3-(3-methylpiperidin-1-yl)-1-(3-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110551917) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-(3-methylpiperidin-1-yl)-1-(3-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-methylpiperidin-1-yl)-1-(3-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110551917
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name3-(3-methylpiperidin-1-yl)-1-(3-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCOc1cccc(N2C(=O)C(c3cccs3)=C(N3CCCC(C)C3)C2=O)c1
InChIInChI=1S/C23H26N2O3S/c1-3-12-28-18-9-4-8-17(14-18)25-22(26)20(19-10-6-13-29-19)21(23(25)27)24-11-5-7-16(2)15-24/h4,6,8-10,13-14,16H,3,5,7,11-12,15H2,1-2H3
InChIKeyVRRIXKIFGNXBAW-UHFFFAOYSA-N
XLogP4.55
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethoxyphenyl)-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552067
3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110540798
1-(3,4-difluorophenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555388
1-(3-chlorophenyl)-3-(3-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577527
1-(3-chloro-4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554038
1-(3-methoxyphenyl)-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552038
3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554712
1-(2-methylphenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555319
1-(2,3-dichlorophenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555576
3-(4-methylpiperidin-1-yl)-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110558321
1-(3-chloro-4-methylphenyl)-3-(3-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577621
3-(4-methylpiperidin-1-yl)-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110551945

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpiperidin-1-yl)-1-(3-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(3-methylpiperidin-1-yl)-1-(3-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110551917) is 3-(3-methylpiperidin-1-yl)-1-(3-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3-methylpiperidin-1-yl)-1-(3-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(3-methylpiperidin-1-yl)-1-(3-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is CCCOc1cccc(N2C(=O)C(c3cccs3)=C(N3CCCC(C)C3)C2=O)c1.
What is the InChIKey of 3-(3-methylpiperidin-1-yl)-1-(3-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is VRRIXKIFGNXBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-3-12-28-18-9-4-8-17(14-18)25-22(26)20(19-10-6-13-29-19)21(23(25)27)24-11-5-7-16(2)15-24/h4,6,8-10,13-14,16H,3,5,7,11-12,15H2,1-2H3.
What are the key properties of 3-(3-methylpiperidin-1-yl)-1-(3-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-(3-methylpiperidin-1-yl)-1-(3-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 410.54 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpiperidin-1-yl)-1-(3-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110551917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).