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

C11H12BrN3O3S — CID 60988081

IUPAC3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1nnc(-c2ccc(Br)s2)o1
InChIInChI=1S/C11H12BrN3O3S/c1-15(5-4-10(16)17)6-9-13-14-11(18-9)7-2-3-8(12)19-7/h2-3H,4-6H2,1H3,(H,16,17)
InChIKeyMXVPAANSVIQFIE-UHFFFAOYSA-N
MW346.21 g/mol
LogP2.47
Rot. Bonds6

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

3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid (PubChem CID 60988081) has the molecular formula C11H12BrN3O3S and a molecular weight of 346.21 g/mol. Its IUPAC name is 3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid
PubChem CID60988081
Molecular FormulaC11H12BrN3O3S
Molecular Weight346.21 g/mol
Exact Mass344.98
IUPAC Name3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1nnc(-c2ccc(Br)s2)o1
InChIInChI=1S/C11H12BrN3O3S/c1-15(5-4-10(16)17)6-9-13-14-11(18-9)7-2-3-8(12)19-7/h2-3H,4-6H2,1H3,(H,16,17)
InChIKeyMXVPAANSVIQFIE-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-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid
CID 119911396
3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119911395
2-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylamino]propanoic acid
CID 43467199
N-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 60685576
2-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl-cyclopentylamino]ethanol
CID 62013889
N-[4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]acetamide
CID 9353822
4-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]butanoic acid
CID 55005935
4-O-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl] 1-O-ethyl (E)-but-2-enedioate
CID 9015521
[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethylbenzoate
CID 9230129
1-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785952
[4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-phenylmethanone
CID 38903601
ethyl 5-(5-bromothiophen-2-yl)-1,3,4-oxadiazole-2-carboxylate
CID 112685416

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid?
The IUPAC name of 3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid (CID 60988081) is 3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid is CN(CCC(=O)O)Cc1nnc(-c2ccc(Br)s2)o1.
What is the InChIKey of 3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid?
The InChIKey is MXVPAANSVIQFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O3S/c1-15(5-4-10(16)17)6-9-13-14-11(18-9)7-2-3-8(12)19-7/h2-3H,4-6H2,1H3,(H,16,17).
What are the key properties of 3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid?
3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-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-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 60988081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).