(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide

C20H28N4O2+2 — CID 9459783

About (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide

(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide (PubChem CID 9459783) has the molecular formula C20H28N4O2+2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
• PubChem CID: 9459783
• Molecular Formula: C20H28N4O2+2
• Molecular Weight: 356.47 g/mol
• Exact Mass: 356.22
• IUPAC Name: (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
• SMILES: Cc1cc(NC(=O)[C@H](C)[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)no1
• InChI: InChI=1S/C20H26N4O2/c1-16-15-19(22-26-16)21-20(25)17(2)24-13-11-23(12-14-24)10-6-9-18-7-4-3-5-8-18/h3-9,15,17H,10-14H2,1-2H3,(H,21,22,25)/p+2/b9-6+/t17-/m0/s1
• InChIKey: YBGXQWYONXHXDH-NADMHLTPSA-P
• XLogP: -0.19
• TPSA: 64.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.47
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide?

The IUPAC name of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide (CID 9459783) is (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide.

What is the SMILES notation for (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide?

The canonical SMILES for (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide is Cc1cc(NC(=O)[C@H](C)[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)no1.

What is the InChIKey of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide?

The InChIKey is YBGXQWYONXHXDH-NADMHLTPSA-P. The full InChI is InChI=1S/C20H26N4O2/c1-16-15-19(22-26-16)21-20(25)17(2)24-13-11-23(12-14-24)10-6-9-18-7-4-3-5-8-18/h3-9,15,17H,10-14H2,1-2H3,(H,21,22,25)/p+2/b9-6+/t17-/m0/s1.

What are the key properties of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide?

(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 356.47 g/mol, XLogP of -0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 9459783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).