4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-1-carboxylic acid

C23H25N5O5 — CID 10225915

IUPAC4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-1-carboxylic acid
SMILESN/C(=N\C(=O)c1ccccc1)c1ccc(N2CC(CN3CCN(C(=O)O)CC3)OC2=O)cc1
InChIInChI=1S/C23H25N5O5/c24-20(25-21(29)17-4-2-1-3-5-17)16-6-8-18(9-7-16)28-15-19(33-23(28)32)14-26-10-12-27(13-11-26)22(30)31/h1-9,19H,10-15H2,(H,30,31)(H2,24,25,29)
InChIKeyFAHJNJUUZQCEDB-UHFFFAOYSA-N
MW451.48 g/mol
LogP1.85
Rot. Bonds5

About 4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-1-carboxylic acid

4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-1-carboxylic acid (PubChem CID 10225915) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is 4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-1-carboxylic acid
PubChem CID10225915
Molecular FormulaC23H25N5O5
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-1-carboxylic acid
SMILESN/C(=N\C(=O)c1ccccc1)c1ccc(N2CC(CN3CCN(C(=O)O)CC3)OC2=O)cc1
InChIInChI=1S/C23H25N5O5/c24-20(25-21(29)17-4-2-1-3-5-17)16-6-8-18(9-7-16)28-15-19(33-23(28)32)14-26-10-12-27(13-11-26)22(30)31/h1-9,19H,10-15H2,(H,30,31)(H2,24,25,29)
InChIKeyFAHJNJUUZQCEDB-UHFFFAOYSA-N
XLogP1.85
TPSA128.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 51.85
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

benzyl 2-[4-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 22435036
ethyl 2-[4-[[3-[4-[N'-(3-chlorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 22435151
ethyl 3-[4-[[2-oxo-3-[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 22435029
ethyl 1-[[3-[4-[N'-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate
CID 22435196
ethyl 2-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 22435178
propan-2-yl 3-[4-[[2-oxo-3-[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 22434943
4-[2-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 57111832
ethyl 3-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 22435207
ethyl 2-[4-[[3-[4-[N'-(2-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 22435133
ethyl 1-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate
CID 22435077
ethyl 1-[[3-[4-[N'-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate
CID 18423219
methyl 2-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate
CID 18423296

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-1-carboxylic acid (CID 10225915) is 4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-1-carboxylic acid is N/C(=N\C(=O)c1ccccc1)c1ccc(N2CC(CN3CCN(C(=O)O)CC3)OC2=O)cc1.
What is the InChIKey of 4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-1-carboxylic acid?
The InChIKey is FAHJNJUUZQCEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5/c24-20(25-21(29)17-4-2-1-3-5-17)16-6-8-18(9-7-16)28-15-19(33-23(28)32)14-26-10-12-27(13-11-26)22(30)31/h1-9,19H,10-15H2,(H,30,31)(H2,24,25,29).
What are the key properties of 4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-1-carboxylic acid?
4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-1-carboxylic acid has a molecular weight of 451.48 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 10225915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).