1-[2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ylpiperidine-4-carboxamide

C20H28N4O3S — CID 2950978

IUPAC1-[2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESNC(=O)C1(N2CCCCC2)CCN(C2CC(=O)N(Cc3cccs3)C2=O)CC1
InChIInChI=1S/C20H28N4O3S/c21-19(27)20(23-8-2-1-3-9-23)6-10-22(11-7-20)16-13-17(25)24(18(16)26)14-15-5-4-12-28-15/h4-5,12,16H,1-3,6-11,13-14H2,(H2,21,27)
InChIKeyASOIDEQDJQHLPF-UHFFFAOYSA-N
MW404.54 g/mol
LogP1.18
Rot. Bonds5

About 1-[2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ylpiperidine-4-carboxamide

1-[2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ylpiperidine-4-carboxamide (PubChem CID 2950978) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 1-[2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ylpiperidine-4-carboxamide
PubChem CID2950978
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name1-[2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESNC(=O)C1(N2CCCCC2)CCN(C2CC(=O)N(Cc3cccs3)C2=O)CC1
InChIInChI=1S/C20H28N4O3S/c21-19(27)20(23-8-2-1-3-9-23)6-10-22(11-7-20)16-13-17(25)24(18(16)26)14-15-5-4-12-28-15/h4-5,12,16H,1-3,6-11,13-14H2,(H2,21,27)
InChIKeyASOIDEQDJQHLPF-UHFFFAOYSA-N
XLogP1.18
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ylpiperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ylpiperidine-4-carboxamide (CID 2950978) is 1-[2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ylpiperidine-4-carboxamide is NC(=O)C1(N2CCCCC2)CCN(C2CC(=O)N(Cc3cccs3)C2=O)CC1.
What is the InChIKey of 1-[2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The InChIKey is ASOIDEQDJQHLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c21-19(27)20(23-8-2-1-3-9-23)6-10-22(11-7-20)16-13-17(25)24(18(16)26)14-15-5-4-12-28-15/h4-5,12,16H,1-3,6-11,13-14H2,(H2,21,27).
What are the key properties of 1-[2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ylpiperidine-4-carboxamide?
1-[2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ylpiperidine-4-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 2950978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).