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

C11H13BrClN3O3S — CID 119911395

IUPAC3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
SMILESCN(CCC(=O)O)Cc1nc(-c2ccc(Br)s2)no1.Cl
InChIInChI=1S/C11H12BrN3O3S.ClH/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);1H
InChIKeyCSCQCGARFUMMQL-UHFFFAOYSA-N
MW382.67 g/mol
LogP2.89
Rot. Bonds6

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

3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride (PubChem CID 119911395) has the molecular formula C11H13BrClN3O3S and a molecular weight of 382.67 g/mol. Its IUPAC name is 3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
PubChem CID119911395
Molecular FormulaC11H13BrClN3O3S
Molecular Weight382.67 g/mol
Exact Mass380.95
IUPAC Name3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
SMILESCN(CCC(=O)O)Cc1nc(-c2ccc(Br)s2)no1.Cl
InChIInChI=1S/C11H12BrN3O3S.ClH/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);1H
InChIKeyCSCQCGARFUMMQL-UHFFFAOYSA-N
XLogP2.89
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.67
LogP ≤ 52.89
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;hydrochloride with MolForge

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Related Compounds

3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid
CID 119911396
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119912219
3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid
CID 60988081
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
1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907033
3-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119911756
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-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908770
1-amino-3-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 66002187

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;hydrochloride?
The IUPAC name of 3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride (CID 119911395) is 3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride is CN(CCC(=O)O)Cc1nc(-c2ccc(Br)s2)no1.Cl.
What is the InChIKey of 3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride?
The InChIKey is CSCQCGARFUMMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O3S.ClH/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);1H.
What are the key properties of 3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride?
3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride has a molecular weight of 382.67 g/mol, XLogP of 2.89, 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;hydrochloride is sourced from PubChem (CID 119911395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).