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

C18H20FN3O4S — CID 120552919

IUPAC2-[2-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCCCCC1c1noc(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H20FN3O4S/c19-13-7-5-12(6-8-13)18-20-17(21-26-18)14-4-2-1-3-9-22(14)15(23)10-27-11-16(24)25/h5-8,14H,1-4,9-11H2,(H,24,25)
InChIKeySGTAMYDINDOYNP-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.14
Rot. Bonds6

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

2-[2-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-oxoethyl]sulfanylacetic acid (PubChem CID 120552919) has the molecular formula C18H20FN3O4S and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[2-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-oxoethyl]sulfanylacetic acid
PubChem CID120552919
Molecular FormulaC18H20FN3O4S
Molecular Weight393.44 g/mol
Exact Mass393.12
IUPAC Name2-[2-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCCCCC1c1noc(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H20FN3O4S/c19-13-7-5-12(6-8-13)18-20-17(21-26-18)14-4-2-1-3-9-22(14)15(23)10-27-11-16(24)25/h5-8,14H,1-4,9-11H2,(H,24,25)
InChIKeySGTAMYDINDOYNP-UHFFFAOYSA-N
XLogP3.14
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-oxoethyl]sulfanylacetic acid with MolForge

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Related Compounds

1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-(1-methylpyrazol-4-yl)ethanone
CID 75475127
3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]propan-1-one
CID 166325129
1-[2-oxo-2-[(2R)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethyl]imidazolidine-2,4-dione
CID 97345599
[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-imidazo[1,5-a]pyridin-6-ylmethanone
CID 166188792
1-[(2S)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-propylsulfonylethanone
CID 97345557
1-[2-[5-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68687337
2-[2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethyl]sulfanylacetic acid
CID 136552081
2-(2-methoxy-4-methylphenoxy)-1-[(2R)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
CID 99782210
5-[3-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile
CID 68686393
1-methyl-5-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrole-3-carboxamide
CID 167859394
6-[(2S)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyridine-3-carboxamide
CID 97345604
2-(2-fluorophenoxy)-1-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
CID 97345444

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-oxoethyl]sulfanylacetic acid (CID 120552919) is 2-[2-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N1CCCCCC1c1noc(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-[2-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is SGTAMYDINDOYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4S/c19-13-7-5-12(6-8-13)18-20-17(21-26-18)14-4-2-1-3-9-22(14)15(23)10-27-11-16(24)25/h5-8,14H,1-4,9-11H2,(H,24,25).
What are the key properties of 2-[2-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-oxoethyl]sulfanylacetic acid?
2-[2-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 393.44 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 120552919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).