(1R)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine

C13H16BrN3OS — CID 107565413

IUPAC(1R)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC[C@@H](N)c1nc(CSc2ccc(Br)cc2)no1
InChIInChI=1S/C13H16BrN3OS/c1-2-3-11(15)13-16-12(17-18-13)8-19-10-6-4-9(14)5-7-10/h4-7,11H,2-3,8,15H2,1H3/t11-/m1/s1
InChIKeyLJQQXKVOOKMEGR-LLVKDONJSA-N
MW342.26 g/mol
LogP3.92
Rot. Bonds6

About (1R)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine

(1R)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 107565413) has the molecular formula C13H16BrN3OS and a molecular weight of 342.26 g/mol. Its IUPAC name is (1R)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name(1R)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID107565413
Molecular FormulaC13H16BrN3OS
Molecular Weight342.26 g/mol
Exact Mass341.02
IUPAC Name(1R)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC[C@@H](N)c1nc(CSc2ccc(Br)cc2)no1
InChIInChI=1S/C13H16BrN3OS/c1-2-3-11(15)13-16-12(17-18-13)8-19-10-6-4-9(14)5-7-10/h4-7,11H,2-3,8,15H2,1H3/t11-/m1/s1
InChIKeyLJQQXKVOOKMEGR-LLVKDONJSA-N
XLogP3.92
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine with MolForge

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Related Compounds

(1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145010
(1R)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901690
(1S)-1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565432
(1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900190
2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 66038974
4-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685902
1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 66073010
1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 66054350
3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 66055344
1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 66070320
3-amino-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 65143943
1-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43670386

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of (1R)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 107565413) is (1R)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for (1R)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for (1R)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine is CCC[C@@H](N)c1nc(CSc2ccc(Br)cc2)no1.
What is the InChIKey of (1R)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is LJQQXKVOOKMEGR-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16BrN3OS/c1-2-3-11(15)13-16-12(17-18-13)8-19-10-6-4-9(14)5-7-10/h4-7,11H,2-3,8,15H2,1H3/t11-/m1/s1.
What are the key properties of (1R)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine?
(1R)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 342.26 g/mol, XLogP of 3.92, 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-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 107565413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).