[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate

C22H21FN4O5 — CID 46659220

IUPAC[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCC(OC(=O)CCc1nc(-c2ccc(F)cc2)no1)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C22H21FN4O5/c1-14(21(29)26-22(30)24-13-15-5-3-2-4-6-15)31-19(28)12-11-18-25-20(27-32-18)16-7-9-17(23)10-8-16/h2-10,14H,11-13H2,1H3,(H2,24,26,29,30)
InChIKeyATAJDWRWKJNHOH-UHFFFAOYSA-N
MW440.43 g/mol
LogP2.77
Rot. Bonds8

About [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate

[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 46659220) has the molecular formula C22H21FN4O5 and a molecular weight of 440.43 g/mol. Its IUPAC name is [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Name[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID46659220
Molecular FormulaC22H21FN4O5
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Name[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCC(OC(=O)CCc1nc(-c2ccc(F)cc2)no1)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C22H21FN4O5/c1-14(21(29)26-22(30)24-13-15-5-3-2-4-6-15)31-19(28)12-11-18-25-20(27-32-18)16-7-9-17(23)10-8-16/h2-10,14H,11-13H2,1H3,(H2,24,26,29,30)
InChIKeyATAJDWRWKJNHOH-UHFFFAOYSA-N
XLogP2.77
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
CID 46625746
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46659190
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
CID 9058981
[1-(benzylamino)-1-oxopropan-2-yl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55553846
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate
CID 8860288
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46659685
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55427532
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46544722
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46660411
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8958349
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575873
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
CID 9309288

Frequently Asked Questions

What is the IUPAC name of [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 46659220) is [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is CC(OC(=O)CCc1nc(-c2ccc(F)cc2)no1)C(=O)NC(=O)NCc1ccccc1.
What is the InChIKey of [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is ATAJDWRWKJNHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O5/c1-14(21(29)26-22(30)24-13-15-5-3-2-4-6-15)31-19(28)12-11-18-25-20(27-32-18)16-7-9-17(23)10-8-16/h2-10,14H,11-13H2,1H3,(H2,24,26,29,30).
What are the key properties of [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 440.43 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 46659220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).