[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate

C18H21ClN4O5 — CID 8665938

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)CCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C18H21ClN4O5/c1-18(2,3)22-17(26)20-13(24)10-27-15(25)9-8-14-21-16(23-28-14)11-4-6-12(19)7-5-11/h4-7H,8-10H2,1-3H3,(H2,20,22,24,26)
InChIKeyLRVBZZXUWPGCDJ-UHFFFAOYSA-N
MW408.84 g/mol
LogP2.49
Rot. Bonds6

About [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 8665938) has the molecular formula C18H21ClN4O5 and a molecular weight of 408.84 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID8665938
Molecular FormulaC18H21ClN4O5
Molecular Weight408.84 g/mol
Exact Mass408.12
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)CCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C18H21ClN4O5/c1-18(2,3)22-17(26)20-13(24)10-27-15(25)9-8-14-21-16(23-28-14)11-4-6-12(19)7-5-11/h4-7H,8-10H2,1-3H3,(H2,20,22,24,26)
InChIKeyLRVBZZXUWPGCDJ-UHFFFAOYSA-N
XLogP2.49
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46627555
[2-(2-fluoroanilino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 8665903
[2-(3-methylanilino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 8665890
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55427553
[2-(3-ethylanilino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 34420099
methyl 3-[[2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]acetyl]amino]benzoate
CID 34420742
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 33121550
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 2520904
(4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 24592474
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
CID 46625746
N-tert-butyl-2-[[N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111554731
N-(4-chlorophenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3422358

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 8665938) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is CC(C)(C)NC(=O)NC(=O)COC(=O)CCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is LRVBZZXUWPGCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O5/c1-18(2,3)22-17(26)20-13(24)10-27-15(25)9-8-14-21-16(23-28-14)11-4-6-12(19)7-5-11/h4-7H,8-10H2,1-3H3,(H2,20,22,24,26).
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 408.84 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 8665938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).