4-[5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol

C12H14FN3O2S — CID 136809961

IUPAC4-[5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol
SMILESCSCC[C@H](N)c1nc(-c2ccc(O)c(F)c2)no1
InChIInChI=1S/C12H14FN3O2S/c1-19-5-4-9(14)12-15-11(16-18-12)7-2-3-10(17)8(13)6-7/h2-3,6,9,17H,4-5,14H2,1H3/t9-/m0/s1
InChIKeyJNBZIADHTPLGHT-VIFPVBQESA-N
MW283.33 g/mol
LogP2.33
Rot. Bonds5

About 4-[5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol

4-[5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol (PubChem CID 136809961) has the molecular formula C12H14FN3O2S and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol.

Molecular Properties

Compound Name4-[5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol
PubChem CID136809961
Molecular FormulaC12H14FN3O2S
Molecular Weight283.33 g/mol
Exact Mass283.08
IUPAC Name4-[5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol
SMILESCSCC[C@H](N)c1nc(-c2ccc(O)c(F)c2)no1
InChIInChI=1S/C12H14FN3O2S/c1-19-5-4-9(14)12-15-11(16-18-12)7-2-3-10(17)8(13)6-7/h2-3,6,9,17H,4-5,14H2,1H3/t9-/m0/s1
InChIKeyJNBZIADHTPLGHT-VIFPVBQESA-N
XLogP2.33
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol with MolForge

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Related Compounds

4-[5-(1-amino-3-methylsulfanylpropyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810022
(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909386
4-[5-[(1S)-1-aminobutyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136999024
4-[5-[(1R)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]phenol
CID 136775553
4-[5-(1-amino-2-methoxyethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810007
(1R)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 93093235
3-methylsulfanyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 43103233
(1R)-1-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 106847546
4-[5-[(1S)-3-amino-1-hydroxypropyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136755763
1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 43150823
(1R)-1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 93025437
4-[5-[1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810172

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol?
The IUPAC name of 4-[5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol (CID 136809961) is 4-[5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol.
What is the SMILES notation for 4-[5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol?
The canonical SMILES for 4-[5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol is CSCC[C@H](N)c1nc(-c2ccc(O)c(F)c2)no1.
What is the InChIKey of 4-[5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol?
The InChIKey is JNBZIADHTPLGHT-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14FN3O2S/c1-19-5-4-9(14)12-15-11(16-18-12)7-2-3-10(17)8(13)6-7/h2-3,6,9,17H,4-5,14H2,1H3/t9-/m0/s1.
What are the key properties of 4-[5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol?
4-[5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol has a molecular weight of 283.33 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol is sourced from PubChem (CID 136809961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).