2-[2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-2-oxoethyl]sulfanylacetic acid

C15H16FN3O4S — CID 120552836

IUPAC2-[2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCCCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C15H16FN3O4S/c16-11-5-3-10(4-6-11)15-18-13(23-19-15)2-1-7-17-12(20)8-24-9-14(21)22/h3-6H,1-2,7-9H2,(H,17,20)(H,21,22)
InChIKeyWUUJTGVVRNEVBM-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.74
Rot. Bonds9

About 2-[2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 120552836) has the molecular formula C15H16FN3O4S and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-[2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID120552836
Molecular FormulaC15H16FN3O4S
Molecular Weight353.38 g/mol
Exact Mass353.08
IUPAC Name2-[2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCCCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C15H16FN3O4S/c16-11-5-3-10(4-6-11)15-18-13(23-19-15)2-1-7-17-12(20)8-24-9-14(21)22/h3-6H,1-2,7-9H2,(H,17,20)(H,21,22)
InChIKeyWUUJTGVVRNEVBM-UHFFFAOYSA-N
XLogP1.74
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)butanamide
CID 78874390
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-pentylbutanamide
CID 38885235
3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylcarbamoyl-methylamino]propanoic acid
CID 122009623
methyl 4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoate
CID 39704791
4-fluoro-N-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]benzamide
CID 51064588
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropanamide
CID 27256344
N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
CID 110323526
N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethylbutanamide
CID 83279519
N-(3-ethoxypropyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 94882682
N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(trifluoromethyl)pyridin-2-amine
CID 133465033
N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 46454749
N-(2-amino-2-methylpropyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 119628613

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-2-oxoethyl]sulfanylacetic acid (CID 120552836) is 2-[2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)NCCCc1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of 2-[2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is WUUJTGVVRNEVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O4S/c16-11-5-3-10(4-6-11)15-18-13(23-19-15)2-1-7-17-12(20)8-24-9-14(21)22/h3-6H,1-2,7-9H2,(H,17,20)(H,21,22).
What are the key properties of 2-[2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 353.38 g/mol, XLogP of 1.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 120552836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).