[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate

C21H19N3O5 — CID 43047006

IUPAC[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
SMILESCC(=O)c1ccc(NC(=O)C(C)OC(=O)c2ccc(-c3nc(C)no3)cc2)cc1
InChIInChI=1S/C21H19N3O5/c1-12(25)15-8-10-18(11-9-15)23-19(26)13(2)28-21(27)17-6-4-16(5-7-17)20-22-14(3)24-29-20/h4-11,13H,1-3H3,(H,23,26)
InChIKeyDDLRGALULQHNJI-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.43
Rot. Bonds6

About [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate

[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate (PubChem CID 43047006) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate.

Molecular Properties

Compound Name[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
PubChem CID43047006
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
SMILESCC(=O)c1ccc(NC(=O)C(C)OC(=O)c2ccc(-c3nc(C)no3)cc2)cc1
InChIInChI=1S/C21H19N3O5/c1-12(25)15-8-10-18(11-9-15)23-19(26)13(2)28-21(27)17-6-4-16(5-7-17)20-22-14(3)24-29-20/h4-11,13H,1-3H3,(H,23,26)
InChIKeyDDLRGALULQHNJI-UHFFFAOYSA-N
XLogP3.43
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate with MolForge

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Related Compounds

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 2505187
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 40712351
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 2380101
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 2563278
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 26012027
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 17483020
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 42966115
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7133499
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562778
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 42964529
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 7807565
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-methylbenzoate
CID 7972023

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate?
The IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate (CID 43047006) is [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate.
What is the SMILES notation for [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate?
The canonical SMILES for [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate is CC(=O)c1ccc(NC(=O)C(C)OC(=O)c2ccc(-c3nc(C)no3)cc2)cc1.
What is the InChIKey of [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate?
The InChIKey is DDLRGALULQHNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-12(25)15-8-10-18(11-9-15)23-19(26)13(2)28-21(27)17-6-4-16(5-7-17)20-22-14(3)24-29-20/h4-11,13H,1-3H3,(H,23,26).
What are the key properties of [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate?
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate has a molecular weight of 393.40 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate is sourced from PubChem (CID 43047006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).