3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid

C11H12BrN3O3S — CID 119911396

IUPAC3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1nc(-c2ccc(Br)s2)no1
InChIInChI=1S/C11H12BrN3O3S/c1-15(5-4-10(16)17)6-9-13-11(14-18-9)7-2-3-8(12)19-7/h2-3H,4-6H2,1H3,(H,16,17)
InChIKeyILRWGQGCVWEFDP-UHFFFAOYSA-N
MW346.21 g/mol
LogP2.47
Rot. Bonds6

About 3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid

3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid (PubChem CID 119911396) has the molecular formula C11H12BrN3O3S and a molecular weight of 346.21 g/mol. Its IUPAC name is 3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid
PubChem CID119911396
Molecular FormulaC11H12BrN3O3S
Molecular Weight346.21 g/mol
Exact Mass344.98
IUPAC Name3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1nc(-c2ccc(Br)s2)no1
InChIInChI=1S/C11H12BrN3O3S/c1-15(5-4-10(16)17)6-9-13-11(14-18-9)7-2-3-8(12)19-7/h2-3H,4-6H2,1H3,(H,16,17)
InChIKeyILRWGQGCVWEFDP-UHFFFAOYSA-N
XLogP2.47
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid with MolForge

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Related Compounds

3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119911395
3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid
CID 60988081
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119912219
3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119912306
3-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid;hydrochloride
CID 119911331
4-[methyl-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]amino]butanoic acid
CID 55006126
3-[3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]propanoic acid
CID 119232403
3-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid
CID 60987942
1-amino-3-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 66002187
1-(5-bromothiophen-2-yl)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 8971625
4-[[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]-N-methylbenzamide
CID 55912584
1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907033

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid?
The IUPAC name of 3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid (CID 119911396) is 3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid is CN(CCC(=O)O)Cc1nc(-c2ccc(Br)s2)no1.
What is the InChIKey of 3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid?
The InChIKey is ILRWGQGCVWEFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O3S/c1-15(5-4-10(16)17)6-9-13-11(14-18-9)7-2-3-8(12)19-7/h2-3H,4-6H2,1H3,(H,16,17).
What are the key properties of 3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid?
3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid has a molecular weight of 346.21 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 119911396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).