1-[4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-fluorophenyl]ethanone

C16H18FN3O2S — CID 120852660

IUPAC1-[4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(SCc2nc(C3(N)CCCC3)no2)cc1F
InChIInChI=1S/C16H18FN3O2S/c1-10(21)12-5-4-11(8-13(12)17)23-9-14-19-15(20-22-14)16(18)6-2-3-7-16/h4-5,8H,2-3,6-7,9,18H2,1H3
InChIKeyRGJNNYMVKMZQCD-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.43
Rot. Bonds5

About 1-[4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-fluorophenyl]ethanone

1-[4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-fluorophenyl]ethanone (PubChem CID 120852660) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-fluorophenyl]ethanone
PubChem CID120852660
Molecular FormulaC16H18FN3O2S
Molecular Weight335.40 g/mol
Exact Mass335.11
IUPAC Name1-[4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(SCc2nc(C3(N)CCCC3)no2)cc1F
InChIInChI=1S/C16H18FN3O2S/c1-10(21)12-5-4-11(8-13(12)17)23-9-14-19-15(20-22-14)16(18)6-2-3-7-16/h4-5,8H,2-3,6-7,9,18H2,1H3
InChIKeyRGJNNYMVKMZQCD-UHFFFAOYSA-N
XLogP3.43
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-fluorophenyl]ethanone with MolForge

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Related Compounds

1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 79212212
1-[5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120850989
1-[5-[(4-ethoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120851174
1-[2-fluoro-4-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone
CID 120958485
1-[5-[2-(3,4-dimethoxyphenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120851751
2-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetamide;hydrochloride
CID 120855032
1-[5-[2-(2-fluorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120852025
N-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-(2,6-difluorophenyl)ethyl]acetamide
CID 120852534
1-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120860856
3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one;hydrochloride
CID 120850125
1-[5-[2-(3-fluorophenyl)propyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120856429
1-[5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120860723

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-fluorophenyl]ethanone?
The IUPAC name of 1-[4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-fluorophenyl]ethanone (CID 120852660) is 1-[4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-fluorophenyl]ethanone.
What is the SMILES notation for 1-[4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-fluorophenyl]ethanone?
The canonical SMILES for 1-[4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-fluorophenyl]ethanone is CC(=O)c1ccc(SCc2nc(C3(N)CCCC3)no2)cc1F.
What is the InChIKey of 1-[4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-fluorophenyl]ethanone?
The InChIKey is RGJNNYMVKMZQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2S/c1-10(21)12-5-4-11(8-13(12)17)23-9-14-19-15(20-22-14)16(18)6-2-3-7-16/h4-5,8H,2-3,6-7,9,18H2,1H3.
What are the key properties of 1-[4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-fluorophenyl]ethanone?
1-[4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-fluorophenyl]ethanone has a molecular weight of 335.40 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-fluorophenyl]ethanone is sourced from PubChem (CID 120852660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).