[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate

C20H26ClN3O4 — CID 55426608

IUPAC[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCC(OC(=O)CCc1nc(-c2ccc(Cl)cc2)no1)C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C20H26ClN3O4/c1-12(2)24(13(3)4)20(26)14(5)27-18(25)11-10-17-22-19(23-28-17)15-6-8-16(21)9-7-15/h6-9,12-14H,10-11H2,1-5H3
InChIKeyKCTNEIINDNZBIA-UHFFFAOYSA-N
MW407.90 g/mol
LogP3.90
Rot. Bonds8

About [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate

[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 55426608) has the molecular formula C20H26ClN3O4 and a molecular weight of 407.90 g/mol. Its IUPAC name is [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Name[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID55426608
Molecular FormulaC20H26ClN3O4
Molecular Weight407.90 g/mol
Exact Mass407.16
IUPAC Name[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCC(OC(=O)CCc1nc(-c2ccc(Cl)cc2)no1)C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C20H26ClN3O4/c1-12(2)24(13(3)4)20(26)14(5)27-18(25)11-10-17-22-19(23-28-17)15-6-8-16(21)9-7-15/h6-9,12-14H,10-11H2,1-5H3
InChIKeyKCTNEIINDNZBIA-UHFFFAOYSA-N
XLogP3.90
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 8665970
[1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46660120
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46627455
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46544722
[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
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46627484
(4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 24592474
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55562582
methyl 3-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]propanoate
CID 55820097
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46659685
sodium 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 162665177

Frequently Asked Questions

What is the IUPAC name of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 55426608) is [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is CC(OC(=O)CCc1nc(-c2ccc(Cl)cc2)no1)C(=O)N(C(C)C)C(C)C.
What is the InChIKey of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is KCTNEIINDNZBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O4/c1-12(2)24(13(3)4)20(26)14(5)27-18(25)11-10-17-22-19(23-28-17)15-6-8-16(21)9-7-15/h6-9,12-14H,10-11H2,1-5H3.
What are the key properties of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 407.90 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 55426608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).