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

C13H16FN3OS — CID 115428140

IUPAC2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
SMILESCC(C)(CN)c1nc(CSc2ccc(F)cc2)no1
InChIInChI=1S/C13H16FN3OS/c1-13(2,8-15)12-16-11(17-18-12)7-19-10-5-3-9(14)4-6-10/h3-6H,7-8,15H2,1-2H3
InChIKeyRPDVAOACJRWHGQ-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.74
Rot. Bonds5

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

2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine (PubChem CID 115428140) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
PubChem CID115428140
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
SMILESCC(C)(CN)c1nc(CSc2ccc(F)cc2)no1
InChIInChI=1S/C13H16FN3OS/c1-13(2,8-15)12-16-11(17-18-12)7-19-10-5-3-9(14)4-6-10/h3-6H,7-8,15H2,1-2H3
InChIKeyRPDVAOACJRWHGQ-UHFFFAOYSA-N
XLogP2.74
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 115428146
4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
CID 66070111
N-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine
CID 66066517
(1S)-1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 104880552
1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 66073010
3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine
CID 103157784
(1S)-1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901695
3-[(4-fluorophenyl)sulfanylmethyl]-N-propan-2-yl-1,2,4-oxadiazol-5-amine
CID 66066515
2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 66151736
[2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine
CID 66071764
2-amino-2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 66072589
5-[1-(azetidin-3-yl)ethyl]-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 116682577

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The IUPAC name of 2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine (CID 115428140) is 2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The canonical SMILES for 2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine is CC(C)(CN)c1nc(CSc2ccc(F)cc2)no1.
What is the InChIKey of 2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The InChIKey is RPDVAOACJRWHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-13(2,8-15)12-16-11(17-18-12)7-19-10-5-3-9(14)4-6-10/h3-6H,7-8,15H2,1-2H3.
What are the key properties of 2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine has a molecular weight of 281.36 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 115428140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).