4-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide

C22H26FN5O2 — CID 54184282

IUPAC4-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CC(CN3CCN(Cc4ccccc4F)CC3)OC2=O)cc1
InChIInChI=1S/C22H26FN5O2/c23-20-4-2-1-3-17(20)13-26-9-11-27(12-10-26)14-19-15-28(22(29)30-19)18-7-5-16(6-8-18)21(24)25/h1-8,19H,9-15H2,(H3,24,25)
InChIKeyPEABXELBGSOFDG-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.25
Rot. Bonds6

About 4-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide

4-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide (PubChem CID 54184282) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
PubChem CID54184282
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name4-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CC(CN3CCN(Cc4ccccc4F)CC3)OC2=O)cc1
InChIInChI=1S/C22H26FN5O2/c23-20-4-2-1-3-17(20)13-26-9-11-27(12-10-26)14-19-15-28(22(29)30-19)18-7-5-16(6-8-18)21(24)25/h1-8,19H,9-15H2,(H3,24,25)
InChIKeyPEABXELBGSOFDG-UHFFFAOYSA-N
XLogP2.25
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 57111832
4-[(5R)-2-oxo-5-(piperidin-1-ylmethyl)-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 57281582
4-[2-oxo-5-(piperazin-1-ylmethyl)-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 22078396
4-[2-oxo-5-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 54533195
4-[5-[[4-(benzenesulfonamido)piperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 54229728
2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid
CID 19956112
4-[5-[[4-[[(7S)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 139910168
acetic acid;4-[5-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 162332245
4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-1-carboxylic acid
CID 10225915
acetic acid;4-[2-oxo-5-[(4-phenylphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 159729512
2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-1H-pyrrol-3-yl]acetic acid
CID 19356314
3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylamino]benzoic acid
CID 19356312

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide?
The IUPAC name of 4-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide (CID 54184282) is 4-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide?
The canonical SMILES for 4-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CC(CN3CCN(Cc4ccccc4F)CC3)OC2=O)cc1.
What is the InChIKey of 4-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide?
The InChIKey is PEABXELBGSOFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2/c23-20-4-2-1-3-17(20)13-26-9-11-27(12-10-26)14-19-15-28(22(29)30-19)18-7-5-16(6-8-18)21(24)25/h1-8,19H,9-15H2,(H3,24,25).
What are the key properties of 4-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide?
4-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide has a molecular weight of 411.48 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide is sourced from PubChem (CID 54184282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).