4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine

C13H16FN3OS — CID 66069584

IUPAC4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESNCCCCc1nc(CSc2cccc(F)c2)no1
InChIInChI=1S/C13H16FN3OS/c14-10-4-3-5-11(8-10)19-9-12-16-13(18-17-12)6-1-2-7-15/h3-5,8H,1-2,6-7,9,15H2
InChIKeyMNJAFSNEOBOOAN-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.78
Rot. Bonds7

About 4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine

4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 66069584) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID66069584
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESNCCCCc1nc(CSc2cccc(F)c2)no1
InChIInChI=1S/C13H16FN3OS/c14-10-4-3-5-11(8-10)19-9-12-16-13(18-17-12)6-1-2-7-15/h3-5,8H,1-2,6-7,9,15H2
InChIKeyMNJAFSNEOBOOAN-UHFFFAOYSA-N
XLogP2.78
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 79845770
6-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 66039208
2-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106525636
N-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 66069962
N-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 66068042
(1S)-3-amino-1-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837059
3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
CID 106525633
3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 66067659
5-(3-chloropropyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66110794
3-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine
CID 66072327
5-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82845642
3-[(3-fluorophenyl)sulfanylmethyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 66069785

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of 4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 66069584) is 4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for 4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for 4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine is NCCCCc1nc(CSc2cccc(F)c2)no1.
What is the InChIKey of 4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is MNJAFSNEOBOOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c14-10-4-3-5-11(8-10)19-9-12-16-13(18-17-12)6-1-2-7-15/h3-5,8H,1-2,6-7,9,15H2.
What are the key properties of 4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine?
4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 281.36 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 66069584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).