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

C14H18BrN3OS — CID 104909683

IUPAC(1S)-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
SMILESCSCC[C@H](N)c1nc(-c2cc(C)c(Br)c(C)c2)no1
InChIInChI=1S/C14H18BrN3OS/c1-8-6-10(7-9(2)12(8)15)13-17-14(19-18-13)11(16)4-5-20-3/h6-7,11H,4-5,16H2,1-3H3/t11-/m0/s1
InChIKeyWGISALSPCSHHRY-NSHDSACASA-N
MW356.29 g/mol
LogP3.87
Rot. Bonds5

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

(1S)-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine (PubChem CID 104909683) has the molecular formula C14H18BrN3OS and a molecular weight of 356.29 g/mol. Its IUPAC name is (1S)-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
PubChem CID104909683
Molecular FormulaC14H18BrN3OS
Molecular Weight356.29 g/mol
Exact Mass355.04
IUPAC Name(1S)-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
SMILESCSCC[C@H](N)c1nc(-c2cc(C)c(Br)c(C)c2)no1
InChIInChI=1S/C14H18BrN3OS/c1-8-6-10(7-9(2)12(8)15)13-17-14(19-18-13)11(16)4-5-20-3/h6-7,11H,4-5,16H2,1-3H3/t11-/m0/s1
InChIKeyWGISALSPCSHHRY-NSHDSACASA-N
XLogP3.87
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S)-2-amino-2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 104916032
(1R)-1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 93025437
1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 43150823
1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 114329309
3-methylsulfanyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 43103233
(1R)-1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 107915063
3-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 114329314
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
(1R)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 93093235
3-amino-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837393
(1R)-1-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 106847546

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The IUPAC name of (1S)-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine (CID 104909683) is (1S)-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for (1S)-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The canonical SMILES for (1S)-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine is CSCC[C@H](N)c1nc(-c2cc(C)c(Br)c(C)c2)no1.
What is the InChIKey of (1S)-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The InChIKey is WGISALSPCSHHRY-NSHDSACASA-N. The full InChI is InChI=1S/C14H18BrN3OS/c1-8-6-10(7-9(2)12(8)15)13-17-14(19-18-13)11(16)4-5-20-3/h6-7,11H,4-5,16H2,1-3H3/t11-/m0/s1.
What are the key properties of (1S)-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
(1S)-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine has a molecular weight of 356.29 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 104909683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).