[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium

C22H32N4O2S+2 — CID 8865450

About [2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium

[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium (PubChem CID 8865450) has the molecular formula C22H32N4O2S+2 and a molecular weight of 416.59 g/mol. Its IUPAC name is [2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium.

Molecular Properties

• Compound Name: [2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
• PubChem CID: 8865450
• Molecular Formula: C22H32N4O2S+2
• Molecular Weight: 416.59 g/mol
• Exact Mass: 416.22
• IUPAC Name: [2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
• SMILES: CCCNC(=O)C[NH+]1CCN(C(=O)C[NH2+][C@@H](c2ccccc2)c2cccs2)CC1
• InChI: InChI=1S/C22H30N4O2S/c1-2-10-23-20(27)17-25-11-13-26(14-12-25)21(28)16-24-22(19-9-6-15-29-19)18-7-4-3-5-8-18/h3-9,15,22,24H,2,10-14,16-17H2,1H3,(H,23,27)/p+2/t22-/m0/s1
• InChIKey: VFYLTYYKNONGFT-QFIPXVFZSA-P
• XLogP: -0.35
• TPSA: 70.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.59
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium?

The IUPAC name of [2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium (CID 8865450) is [2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium.

What is the SMILES notation for [2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium?

The canonical SMILES for [2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium is CCCNC(=O)C[NH+]1CCN(C(=O)C[NH2+][C@@H](c2ccccc2)c2cccs2)CC1.

What is the InChIKey of [2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium?

The InChIKey is VFYLTYYKNONGFT-QFIPXVFZSA-P. The full InChI is InChI=1S/C22H30N4O2S/c1-2-10-23-20(27)17-25-11-13-26(14-12-25)21(28)16-24-22(19-9-6-15-29-19)18-7-4-3-5-8-18/h3-9,15,22,24H,2,10-14,16-17H2,1H3,(H,23,27)/p+2/t22-/m0/s1.

What are the key properties of [2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium?

[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium has a molecular weight of 416.59 g/mol, XLogP of -0.35, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium is sourced from PubChem (CID 8865450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).