N-ethyl-1-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine

C13H16FN3OS — CID 66073373

IUPACN-ethyl-1-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCCNC(C)c1nc(CSc2cccc(F)c2)no1
InChIInChI=1S/C13H16FN3OS/c1-3-15-9(2)13-16-12(17-18-13)8-19-11-6-4-5-10(14)7-11/h4-7,9,15H,3,8H2,1-2H3
InChIKeyHJHNOCYTLKFBPE-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.17
Rot. Bonds6

About N-ethyl-1-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine

N-ethyl-1-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 66073373) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is N-ethyl-1-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID66073373
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC NameN-ethyl-1-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCCNC(C)c1nc(CSc2cccc(F)c2)no1
InChIInChI=1S/C13H16FN3OS/c1-3-15-9(2)13-16-12(17-18-13)8-19-11-6-4-5-10(14)7-11/h4-7,9,15H,3,8H2,1-2H3
InChIKeyHJHNOCYTLKFBPE-UHFFFAOYSA-N
XLogP3.17
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 66054350
4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106525631
3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 66071503
N-ethyl-1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethanamine
CID 64665076
N-ethyl-1-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66097623
N-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 66069962
(1S)-3-amino-1-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837059
N-ethyl-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 66066723
N-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 66068042
3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
CID 106525633
3-[(3-fluorophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine
CID 66071088
N-[1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
CID 66064262

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of N-ethyl-1-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine (CID 66073373) is N-ethyl-1-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for N-ethyl-1-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for N-ethyl-1-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine is CCNC(C)c1nc(CSc2cccc(F)c2)no1.
What is the InChIKey of N-ethyl-1-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is HJHNOCYTLKFBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-3-15-9(2)13-16-12(17-18-13)8-19-11-6-4-5-10(14)7-11/h4-7,9,15H,3,8H2,1-2H3.
What are the key properties of N-ethyl-1-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine?
N-ethyl-1-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 281.36 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 66073373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).