N-[4-[(2S)-butan-2-yl]phenyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide

C21H32N4O2+2 — CID 8993891

About N-[4-[(2S)-butan-2-yl]phenyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-[4-[(2S)-butan-2-yl]phenyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8993891) has the molecular formula C21H32N4O2+2 and a molecular weight of 372.51 g/mol. Its IUPAC name is N-[4-[(2S)-butan-2-yl]phenyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(2S)-butan-2-yl]phenyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
• PubChem CID: 8993891
• Molecular Formula: C21H32N4O2+2
• Molecular Weight: 372.51 g/mol
• Exact Mass: 372.25
• IUPAC Name: N-[4-[(2S)-butan-2-yl]phenyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
• SMILES: CC[C@H](C)c1ccc(NC(=O)C[NH+]2CC[NH+](Cc3cc(C)on3)CC2)cc1
• InChI: InChI=1S/C21H30N4O2/c1-4-16(2)18-5-7-19(8-6-18)22-21(26)15-25-11-9-24(10-12-25)14-20-13-17(3)27-23-20/h5-8,13,16H,4,9-12,14-15H2,1-3H3,(H,22,26)/p+2/t16-/m0/s1
• InChIKey: FDQKVBSYBGAOAO-INIZCTEOSA-P
• XLogP: 0.42
• TPSA: 64.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.51
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-butan-2-yl]phenyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?

The IUPAC name of N-[4-[(2S)-butan-2-yl]phenyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 8993891) is N-[4-[(2S)-butan-2-yl]phenyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide.

What is the SMILES notation for N-[4-[(2S)-butan-2-yl]phenyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?

The canonical SMILES for N-[4-[(2S)-butan-2-yl]phenyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide is CC[C@H](C)c1ccc(NC(=O)C[NH+]2CC[NH+](Cc3cc(C)on3)CC2)cc1.

What is the InChIKey of N-[4-[(2S)-butan-2-yl]phenyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?

The InChIKey is FDQKVBSYBGAOAO-INIZCTEOSA-P. The full InChI is InChI=1S/C21H30N4O2/c1-4-16(2)18-5-7-19(8-6-18)22-21(26)15-25-11-9-24(10-12-25)14-20-13-17(3)27-23-20/h5-8,13,16H,4,9-12,14-15H2,1-3H3,(H,22,26)/p+2/t16-/m0/s1.

What are the key properties of N-[4-[(2S)-butan-2-yl]phenyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?

N-[4-[(2S)-butan-2-yl]phenyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 372.51 g/mol, XLogP of 0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2S)-butan-2-yl]phenyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8993891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).