N-[[3-[4-[4-[(E)-C-aminocarbonohydrazonoyl]-2,6-dimethylpiperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;hydroiodide

C19H28F2IN7O2 — CID 46200831

About N-[[3-[4-[4-[(E)-C-aminocarbonohydrazonoyl]-2,6-dimethylpiperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;hydroiodide

N-[[3-[4-[4-[(E)-C-aminocarbonohydrazonoyl]-2,6-dimethylpiperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;hydroiodide (PubChem CID 46200831) has the molecular formula C19H28F2IN7O2 and a molecular weight of 551.38 g/mol. Its IUPAC name is N-[[3-[4-[4-[(E)-C-aminocarbonohydrazonoyl]-2,6-dimethylpiperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-[[3-[4-[4-[(E)-C-aminocarbonohydrazonoyl]-2,6-dimethylpiperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;hydroiodide
• PubChem CID: 46200831
• Molecular Formula: C19H28F2IN7O2
• Molecular Weight: 551.38 g/mol
• Exact Mass: 551.13
• IUPAC Name: N-[[3-[4-[4-[(E)-C-aminocarbonohydrazonoyl]-2,6-dimethylpiperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;hydroiodide
• SMILES: CC(=O)NCC1CC(c2cc(F)c(N3C(C)CN(/C(N)=N/N)CC3C)c(F)c2)=NO1.I
• InChI: InChI=1S/C19H27F2N7O2.HI/c1-10-8-27(19(22)25-23)9-11(2)28(10)18-15(20)4-13(5-16(18)21)17-6-14(30-26-17)7-24-12(3)29;/h4-5,10-11,14H,6-9,23H2,1-3H3,(H2,22,25)(H,24,29);1H
• InChIKey: JRKLRBLCXMZBOS-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 121.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.38
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[4-[(E)-C-aminocarbonohydrazonoyl]-2,6-dimethylpiperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;hydroiodide?

The IUPAC name of N-[[3-[4-[4-[(E)-C-aminocarbonohydrazonoyl]-2,6-dimethylpiperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;hydroiodide (CID 46200831) is N-[[3-[4-[4-[(E)-C-aminocarbonohydrazonoyl]-2,6-dimethylpiperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;hydroiodide.

What is the SMILES notation for N-[[3-[4-[4-[(E)-C-aminocarbonohydrazonoyl]-2,6-dimethylpiperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;hydroiodide?

The canonical SMILES for N-[[3-[4-[4-[(E)-C-aminocarbonohydrazonoyl]-2,6-dimethylpiperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;hydroiodide is CC(=O)NCC1CC(c2cc(F)c(N3C(C)CN(/C(N)=N/N)CC3C)c(F)c2)=NO1.I.

What is the InChIKey of N-[[3-[4-[4-[(E)-C-aminocarbonohydrazonoyl]-2,6-dimethylpiperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;hydroiodide?

The InChIKey is JRKLRBLCXMZBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N7O2.HI/c1-10-8-27(19(22)25-23)9-11(2)28(10)18-15(20)4-13(5-16(18)21)17-6-14(30-26-17)7-24-12(3)29;/h4-5,10-11,14H,6-9,23H2,1-3H3,(H2,22,25)(H,24,29);1H.

What are the key properties of N-[[3-[4-[4-[(E)-C-aminocarbonohydrazonoyl]-2,6-dimethylpiperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;hydroiodide?

N-[[3-[4-[4-[(E)-C-aminocarbonohydrazonoyl]-2,6-dimethylpiperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;hydroiodide has a molecular weight of 551.38 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[4-[(E)-C-aminocarbonohydrazonoyl]-2,6-dimethylpiperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;hydroiodide is sourced from PubChem (CID 46200831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).