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

C14H18BrN3O2S — CID 81086384

IUPAC1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine
SMILESCOCCCC(N)c1nc(CSc2ccccc2Br)no1
InChIInChI=1S/C14H18BrN3O2S/c1-19-8-4-6-11(16)14-17-13(18-20-14)9-21-12-7-3-2-5-10(12)15/h2-3,5,7,11H,4,6,8-9,16H2,1H3
InChIKeyUWTOLEJOCSETRY-UHFFFAOYSA-N
MW372.29 g/mol
LogP3.55
Rot. Bonds8

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

1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine (PubChem CID 81086384) has the molecular formula C14H18BrN3O2S and a molecular weight of 372.29 g/mol. Its IUPAC name is 1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine.

Molecular Properties

Compound Name1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine
PubChem CID81086384
Molecular FormulaC14H18BrN3O2S
Molecular Weight372.29 g/mol
Exact Mass371.03
IUPAC Name1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine
SMILESCOCCCC(N)c1nc(CSc2ccccc2Br)no1
InChIInChI=1S/C14H18BrN3O2S/c1-19-8-4-6-11(16)14-17-13(18-20-14)9-21-12-7-3-2-5-10(12)15/h2-3,5,7,11H,4,6,8-9,16H2,1H3
InChIKeyUWTOLEJOCSETRY-UHFFFAOYSA-N
XLogP3.55
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 81085700
(1S)-1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565432
1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 81085218
3-[(2-bromophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine
CID 66144299
ethyl 2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 79482113
1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 55118607
5-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82846779
(1R)-1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-phenylpropan-1-amine
CID 118879260
(1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145010
(1R)-1-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909514
2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 66142750
1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 66144503

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine?
The IUPAC name of 1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine (CID 81086384) is 1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine.
What is the SMILES notation for 1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine?
The canonical SMILES for 1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine is COCCCC(N)c1nc(CSc2ccccc2Br)no1.
What is the InChIKey of 1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine?
The InChIKey is UWTOLEJOCSETRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2S/c1-19-8-4-6-11(16)14-17-13(18-20-14)9-21-12-7-3-2-5-10(12)15/h2-3,5,7,11H,4,6,8-9,16H2,1H3.
What are the key properties of 1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine?
1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine has a molecular weight of 372.29 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine is sourced from PubChem (CID 81086384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).