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

C21H29N3O4S — CID 110553705

IUPAC3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(c2cccs2)=C(N2CCCC(CO)C2)C(=O)N1CCCN1CCOCC1
InChIInChI=1S/C21H29N3O4S/c25-15-16-4-1-7-23(14-16)19-18(17-5-2-13-29-17)20(26)24(21(19)27)8-3-6-22-9-11-28-12-10-22/h2,5,13,16,25H,1,3-4,6-12,14-15H2
InChIKeyASGZMEGSAJKFGU-UHFFFAOYSA-N
MW419.55 g/mol
LogP1.25
Rot. Bonds7

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

3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110553705) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110553705
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(c2cccs2)=C(N2CCCC(CO)C2)C(=O)N1CCCN1CCOCC1
InChIInChI=1S/C21H29N3O4S/c25-15-16-4-1-7-23(14-16)19-18(17-5-2-13-29-17)20(26)24(21(19)27)8-3-6-22-9-11-28-12-10-22/h2,5,13,16,25H,1,3-4,6-12,14-15H2
InChIKeyASGZMEGSAJKFGU-UHFFFAOYSA-N
XLogP1.25
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110553705) is 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione is O=C1C(c2cccs2)=C(N2CCCC(CO)C2)C(=O)N1CCCN1CCOCC1.
What is the InChIKey of 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is ASGZMEGSAJKFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c25-15-16-4-1-7-23(14-16)19-18(17-5-2-13-29-17)20(26)24(21(19)27)8-3-6-22-9-11-28-12-10-22/h2,5,13,16,25H,1,3-4,6-12,14-15H2.
What are the key properties of 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 419.55 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110553705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).