N-[4,5-dimethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide

C21H25N4O2S+ — CID 3320526

About N-[4,5-dimethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide

N-[4,5-dimethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide (PubChem CID 3320526) has the molecular formula C21H25N4O2S+ and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[4,5-dimethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4,5-dimethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide
• PubChem CID: 3320526
• Molecular Formula: C21H25N4O2S+
• Molecular Weight: 397.52 g/mol
• Exact Mass: 397.17
• IUPAC Name: N-[4,5-dimethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide
• SMILES: Cc1sc(NC(=O)c2ccco2)c(C[NH+]2CCN(c3ccccn3)CC2)c1C
• InChI: InChI=1S/C21H24N4O2S/c1-15-16(2)28-21(23-20(26)18-6-5-13-27-18)17(15)14-24-9-11-25(12-10-24)19-7-3-4-8-22-19/h3-8,13H,9-12,14H2,1-2H3,(H,23,26)/p+1
• InChIKey: JVCOZJLKHRVZMW-UHFFFAOYSA-O
• XLogP: 2.51
• TPSA: 62.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.52
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide?

The IUPAC name of N-[4,5-dimethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide (CID 3320526) is N-[4,5-dimethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[4,5-dimethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[4,5-dimethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide is Cc1sc(NC(=O)c2ccco2)c(C[NH+]2CCN(c3ccccn3)CC2)c1C.

What is the InChIKey of N-[4,5-dimethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide?

The InChIKey is JVCOZJLKHRVZMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N4O2S/c1-15-16(2)28-21(23-20(26)18-6-5-13-27-18)17(15)14-24-9-11-25(12-10-24)19-7-3-4-8-22-19/h3-8,13H,9-12,14H2,1-2H3,(H,23,26)/p+1.

What are the key properties of N-[4,5-dimethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide?

N-[4,5-dimethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4,5-dimethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 3320526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).