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

C13H16BrN3OS — CID 107915063

IUPAC(1R)-1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
SMILESCSCC[C@@H](N)c1nc(-c2ccc(C)cc2Br)no1
InChIInChI=1S/C13H16BrN3OS/c1-8-3-4-9(10(14)7-8)12-16-13(18-17-12)11(15)5-6-19-2/h3-4,7,11H,5-6,15H2,1-2H3/t11-/m1/s1
InChIKeyZOWXOOQGQIYACW-LLVKDONJSA-N
MW342.26 g/mol
LogP3.56
Rot. Bonds5

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

(1R)-1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine (PubChem CID 107915063) has the molecular formula C13H16BrN3OS and a molecular weight of 342.26 g/mol. Its IUPAC name is (1R)-1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound Name(1R)-1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
PubChem CID107915063
Molecular FormulaC13H16BrN3OS
Molecular Weight342.26 g/mol
Exact Mass341.02
IUPAC Name(1R)-1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
SMILESCSCC[C@@H](N)c1nc(-c2ccc(C)cc2Br)no1
InChIInChI=1S/C13H16BrN3OS/c1-8-3-4-9(10(14)7-8)12-16-13(18-17-12)11(15)5-6-19-2/h3-4,7,11H,5-6,15H2,1-2H3/t11-/m1/s1
InChIKeyZOWXOOQGQIYACW-LLVKDONJSA-N
XLogP3.56
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(1S)-1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107915239
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104881068
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 114015423
(1S)-1-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 107537217
(1S)-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909683
1-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 114876517
1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 43150823
(1R)-1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 93025437
3-(2-bromo-4-methylphenyl)-5-(1-bromopropyl)-1,2,4-oxadiazole
CID 107915033
3-methylsulfanyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 43103233
4-[5-[(1R)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]phenol
CID 136775553
(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909386

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The IUPAC name of (1R)-1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine (CID 107915063) is (1R)-1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for (1R)-1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The canonical SMILES for (1R)-1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine is CSCC[C@@H](N)c1nc(-c2ccc(C)cc2Br)no1.
What is the InChIKey of (1R)-1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The InChIKey is ZOWXOOQGQIYACW-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16BrN3OS/c1-8-3-4-9(10(14)7-8)12-16-13(18-17-12)11(15)5-6-19-2/h3-4,7,11H,5-6,15H2,1-2H3/t11-/m1/s1.
What are the key properties of (1R)-1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
(1R)-1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine has a molecular weight of 342.26 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 107915063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).