2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine

C12H14FN3OS — CID 66217891

IUPAC2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine
SMILESCC(CN)SCc1noc(-c2ccc(F)cc2)n1
InChIInChI=1S/C12H14FN3OS/c1-8(6-14)18-7-11-15-12(17-16-11)9-2-4-10(13)5-3-9/h2-5,8H,6-7,14H2,1H3
InChIKeySNSFBEFBVBWMJM-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.46
Rot. Bonds5

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

2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine (PubChem CID 66217891) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine
PubChem CID66217891
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine
SMILESCC(CN)SCc1noc(-c2ccc(F)cc2)n1
InChIInChI=1S/C12H14FN3OS/c1-8(6-14)18-7-11-15-12(17-16-11)9-2-4-10(13)5-3-9/h2-5,8H,6-7,14H2,1H3
InChIKeySNSFBEFBVBWMJM-UHFFFAOYSA-N
XLogP2.46
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butanoate
CID 96503422
2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine
CID 66219600
[4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 65137321
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine
CID 66218111
3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid
CID 66138702
2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 25220755
1-[1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]triazol-4-yl]ethanamine
CID 114420021
3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65137222
2-[3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 65136833
4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 65136886
2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine
CID 43249368
2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
CID 43352454

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine?
The IUPAC name of 2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine (CID 66217891) is 2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine is CC(CN)SCc1noc(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine?
The InChIKey is SNSFBEFBVBWMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-8(6-14)18-7-11-15-12(17-16-11)9-2-4-10(13)5-3-9/h2-5,8H,6-7,14H2,1H3.
What are the key properties of 2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine?
2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine has a molecular weight of 267.33 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine is sourced from PubChem (CID 66217891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).