[1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate

C21H20ClN3O4 — CID 46660120

IUPAC[1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCc1ccc(-c2noc(CCC(=O)OC(C)C(=O)Nc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C21H20ClN3O4/c1-13-3-5-15(6-4-13)20-24-18(29-25-20)11-12-19(26)28-14(2)21(27)23-17-9-7-16(22)8-10-17/h3-10,14H,11-12H2,1-2H3,(H,23,27)
InChIKeyQLJBCBPJTOLYTN-UHFFFAOYSA-N
MW413.86 g/mol
LogP4.20
Rot. Bonds7

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

[1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 46660120) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is [1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Name[1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID46660120
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name[1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCc1ccc(-c2noc(CCC(=O)OC(C)C(=O)Nc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C21H20ClN3O4/c1-13-3-5-15(6-4-13)20-24-18(29-25-20)11-12-19(26)28-14(2)21(27)23-17-9-7-16(22)8-10-17/h3-10,14H,11-12H2,1-2H3,(H,23,27)
InChIKeyQLJBCBPJTOLYTN-UHFFFAOYSA-N
XLogP4.20
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46627484
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46660411
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55427532
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46659685
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55426608
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
CID 46826635
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46544722
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46627455
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 8665970
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 55424879
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55426534
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 8665968

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of [1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 46660120) is [1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for [1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for [1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate is Cc1ccc(-c2noc(CCC(=O)OC(C)C(=O)Nc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of [1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is QLJBCBPJTOLYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-13-3-5-15(6-4-13)20-24-18(29-25-20)11-12-19(26)28-14(2)21(27)23-17-9-7-16(22)8-10-17/h3-10,14H,11-12H2,1-2H3,(H,23,27).
What are the key properties of [1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
[1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 413.86 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 46660120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).