5-[1-(benzylamino)ethyl]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid

C19H17FN2O3 — CID 162798444

IUPAC5-[1-(benzylamino)ethyl]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid
SMILESCC(NCc1ccccc1)c1onc(-c2ccc(F)cc2)c1C(=O)O
InChIInChI=1S/C19H17FN2O3/c1-12(21-11-13-5-3-2-4-6-13)18-16(19(23)24)17(22-25-18)14-7-9-15(20)10-8-14/h2-10,12,21H,11H2,1H3,(H,23,24)
InChIKeyPWYLGVHIGCRYQH-UHFFFAOYSA-N
MW340.35 g/mol
LogP4.03
Rot. Bonds6

About 5-[1-(benzylamino)ethyl]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid

5-[1-(benzylamino)ethyl]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 162798444) has the molecular formula C19H17FN2O3 and a molecular weight of 340.35 g/mol. Its IUPAC name is 5-[1-(benzylamino)ethyl]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[1-(benzylamino)ethyl]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid
PubChem CID162798444
Molecular FormulaC19H17FN2O3
Molecular Weight340.35 g/mol
Exact Mass340.12
IUPAC Name5-[1-(benzylamino)ethyl]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid
SMILESCC(NCc1ccccc1)c1onc(-c2ccc(F)cc2)c1C(=O)O
InChIInChI=1S/C19H17FN2O3/c1-12(21-11-13-5-3-2-4-6-13)18-16(19(23)24)17(22-25-18)14-7-9-15(20)10-8-14/h2-10,12,21H,11H2,1H3,(H,23,24)
InChIKeyPWYLGVHIGCRYQH-UHFFFAOYSA-N
XLogP4.03
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1R)-1-(benzylamino)ethyl]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid
CID 75368401
3-(4-fluorophenyl)-5-[(1R)-1-(phenylcarbamoylamino)ethyl]-1,2-oxazole-4-carboxylic acid
CID 75368379
3-(4-fluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazole-4-carboxylic acid
CID 124878175
3-(4-fluorophenyl)-5-[1-(pyridine-2-carbonylamino)ethyl]-1,2-oxazole-4-carboxylic acid
CID 162798900
5-[1-[(4-methoxyphenyl)methylamino]ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid
CID 162807901
N-benzyl-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 50805807
5-[(1R)-1-[(4-methoxyphenyl)methylamino]ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;dihydrochloride
CID 146119629
5-(1-hydroxyethyl)-3-phenyl-1,2-oxazole-4-carboxylic acid
CID 162957038
3-(4-fluorophenyl)-5-[(1S)-1-hydroxyethyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide
CID 100631385
5-[(1R)-1-[(2-phenylacetyl)amino]ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid
CID 75368297
3-(4-chlorophenyl)-5-[(1R)-1-(cyclopentylmethylamino)ethyl]-1,2-oxazole-4-carboxylic acid
CID 75368201
2-(benzylamino)-1-(4-fluorophenyl)propan-1-one
CID 82100447

Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzylamino)ethyl]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-[1-(benzylamino)ethyl]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid (CID 162798444) is 5-[1-(benzylamino)ethyl]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-[1-(benzylamino)ethyl]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-[1-(benzylamino)ethyl]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid is CC(NCc1ccccc1)c1onc(-c2ccc(F)cc2)c1C(=O)O.
What is the InChIKey of 5-[1-(benzylamino)ethyl]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is PWYLGVHIGCRYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3/c1-12(21-11-13-5-3-2-4-6-13)18-16(19(23)24)17(22-25-18)14-7-9-15(20)10-8-14/h2-10,12,21H,11H2,1H3,(H,23,24).
What are the key properties of 5-[1-(benzylamino)ethyl]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid?
5-[1-(benzylamino)ethyl]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 340.35 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzylamino)ethyl]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 162798444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).