(1R)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine

C13H16FN3OS — CID 93259654

IUPAC(1R)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
SMILESCSCC[C@@H](N)c1nc(Cc2ccc(F)cc2)no1
InChIInChI=1S/C13H16FN3OS/c1-19-7-6-11(15)13-16-12(17-18-13)8-9-2-4-10(14)5-3-9/h2-5,11H,6-8,15H2,1H3/t11-/m1/s1
InChIKeyVRNLPMOHWIYDON-LLVKDONJSA-N
MW281.36 g/mol
LogP2.55
Rot. Bonds6

About (1R)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine

(1R)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine (PubChem CID 93259654) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is (1R)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound Name(1R)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
PubChem CID93259654
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name(1R)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
SMILESCSCC[C@@H](N)c1nc(Cc2ccc(F)cc2)no1
InChIInChI=1S/C13H16FN3OS/c1-19-7-6-11(15)13-16-12(17-18-13)8-9-2-4-10(14)5-3-9/h2-5,11H,6-8,15H2,1H3/t11-/m1/s1
InChIKeyVRNLPMOHWIYDON-LLVKDONJSA-N
XLogP2.55
TPSA64.94 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 ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine with MolForge

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Related Compounds

1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 43103025
1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 66070320
(1R)-1-[3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909543
3-methylsulfanyl-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 55079446
3-methylsulfanyl-1-(3-propyl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 43670404
1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 43452599
1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-1-amine
CID 62478079
1-(3-butyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropan-1-amine
CID 79405955
1-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 61219332
2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 65222625
1-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 115345398
(1R)-3-methylsulfanyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104909461

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The IUPAC name of (1R)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine (CID 93259654) is (1R)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for (1R)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The canonical SMILES for (1R)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine is CSCC[C@@H](N)c1nc(Cc2ccc(F)cc2)no1.
What is the InChIKey of (1R)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The InChIKey is VRNLPMOHWIYDON-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-19-7-6-11(15)13-16-12(17-18-13)8-9-2-4-10(14)5-3-9/h2-5,11H,6-8,15H2,1H3/t11-/m1/s1.
What are the key properties of (1R)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
(1R)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine has a molecular weight of 281.36 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 93259654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).