4-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]morpholine-3-carboxylic acid

C17H18ClN3O5 — CID 119216540

IUPAC4-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]morpholine-3-carboxylic acid
SMILESO=C(O)C1COCCN1C(=O)CCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C17H18ClN3O5/c18-12-6-4-11(5-7-12)16-19-14(26-20-16)2-1-3-15(22)21-8-9-25-10-13(21)17(23)24/h4-7,13H,1-3,8-10H2,(H,23,24)
InChIKeyXEHTZKQOOMTJLG-UHFFFAOYSA-N
MW379.80 g/mol
LogP2.02
Rot. Bonds6

About 4-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]morpholine-3-carboxylic acid

4-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]morpholine-3-carboxylic acid (PubChem CID 119216540) has the molecular formula C17H18ClN3O5 and a molecular weight of 379.80 g/mol. Its IUPAC name is 4-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]morpholine-3-carboxylic acid
PubChem CID119216540
Molecular FormulaC17H18ClN3O5
Molecular Weight379.80 g/mol
Exact Mass379.09
IUPAC Name4-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]morpholine-3-carboxylic acid
SMILESO=C(O)C1COCCN1C(=O)CCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C17H18ClN3O5/c18-12-6-4-11(5-7-12)16-19-14(26-20-16)2-1-3-15(22)21-8-9-25-10-13(21)17(23)24/h4-7,13H,1-3,8-10H2,(H,23,24)
InChIKeyXEHTZKQOOMTJLG-UHFFFAOYSA-N
XLogP2.02
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-3-carboxylic acid
CID 119216238
4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-3-carboxylic acid
CID 119216683
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 47048599
4-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoyl]morpholine-3-carboxylic acid
CID 119216378
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 51942486
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylbutan-1-one
CID 119400800
1-[(3S)-3-ethylmorpholin-4-yl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 70768575
1-(4-aminopiperidin-1-yl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 119373593
(3S,4S)-1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952427
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119649279
5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 58335940
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119560523

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]morpholine-3-carboxylic acid?
The IUPAC name of 4-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]morpholine-3-carboxylic acid (CID 119216540) is 4-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for 4-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]morpholine-3-carboxylic acid?
The canonical SMILES for 4-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]morpholine-3-carboxylic acid is O=C(O)C1COCCN1C(=O)CCCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 4-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]morpholine-3-carboxylic acid?
The InChIKey is XEHTZKQOOMTJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5/c18-12-6-4-11(5-7-12)16-19-14(26-20-16)2-1-3-15(22)21-8-9-25-10-13(21)17(23)24/h4-7,13H,1-3,8-10H2,(H,23,24).
What are the key properties of 4-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]morpholine-3-carboxylic acid?
4-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]morpholine-3-carboxylic acid has a molecular weight of 379.80 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 119216540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).