N-(3-fluorophenyl)-2-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide

C22H22FN5O4 — CID 46051627

IUPACN-(3-fluorophenyl)-2-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1cccc(F)c1)c1coc(CN2CCN(Cc3ccccc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C22H22FN5O4/c23-17-5-3-6-18(12-17)24-22(29)19-15-32-21(25-19)14-27-10-8-26(9-11-27)13-16-4-1-2-7-20(16)28(30)31/h1-7,12,15H,8-11,13-14H2,(H,24,29)
InChIKeyOYOGZHCREPJLCX-UHFFFAOYSA-N
MW439.45 g/mol
LogP3.29
Rot. Bonds7

About N-(3-fluorophenyl)-2-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide

N-(3-fluorophenyl)-2-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 46051627) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID46051627
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC NameN-(3-fluorophenyl)-2-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1cccc(F)c1)c1coc(CN2CCN(Cc3ccccc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C22H22FN5O4/c23-17-5-3-6-18(12-17)24-22(29)19-15-32-21(25-19)14-27-10-8-26(9-11-27)13-16-4-1-2-7-20(16)28(30)31/h1-7,12,15H,8-11,13-14H2,(H,24,29)
InChIKeyOYOGZHCREPJLCX-UHFFFAOYSA-N
XLogP3.29
TPSA104.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluorophenyl)-2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051636
N-(3-fluorophenyl)-2-[[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986194
2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(3-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 46051210
2-[(4-benzhydrylpiperazin-1-yl)methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 46055785
N-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 42850775
2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(3-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 42858835
N-(3-chloro-4-fluorophenyl)-2-[[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986478
N-(4-chlorophenyl)-2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 42856234
2-[[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]methyl]-N-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 92986309
N-(3-chloro-4-fluorophenyl)-2-[[4-[(2R)-2-hydroxy-3-methylbutyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986472
N-(3-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide
CID 20950969
N-(3-chloro-4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine-1-carboxamide
CID 71907716

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-2-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide (CID 46051627) is N-(3-fluorophenyl)-2-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide is O=C(Nc1cccc(F)c1)c1coc(CN2CCN(Cc3ccccc3[N+](=O)[O-])CC2)n1.
What is the InChIKey of N-(3-fluorophenyl)-2-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is OYOGZHCREPJLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4/c23-17-5-3-6-18(12-17)24-22(29)19-15-32-21(25-19)14-27-10-8-26(9-11-27)13-16-4-1-2-7-20(16)28(30)31/h1-7,12,15H,8-11,13-14H2,(H,24,29).
What are the key properties of N-(3-fluorophenyl)-2-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
N-(3-fluorophenyl)-2-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 439.45 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46051627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).