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

C13H14BrN3O4S — CID 119232403

IUPAC3-[3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CCc1nc(-c2cc(Br)cs2)no1
InChIInChI=1S/C13H14BrN3O4S/c1-17(5-4-12(19)20)11(18)3-2-10-15-13(16-21-10)9-6-8(14)7-22-9/h6-7H,2-5H2,1H3,(H,19,20)
InChIKeyHKIFKVRPASQJAC-UHFFFAOYSA-N
MW388.24 g/mol
LogP2.43
Rot. Bonds7

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

3-[3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]propanoic acid (PubChem CID 119232403) has the molecular formula C13H14BrN3O4S and a molecular weight of 388.24 g/mol. Its IUPAC name is 3-[3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]propanoic acid
PubChem CID119232403
Molecular FormulaC13H14BrN3O4S
Molecular Weight388.24 g/mol
Exact Mass386.99
IUPAC Name3-[3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CCc1nc(-c2cc(Br)cs2)no1
InChIInChI=1S/C13H14BrN3O4S/c1-17(5-4-12(19)20)11(18)3-2-10-15-13(16-21-10)9-6-8(14)7-22-9/h6-7H,2-5H2,1H3,(H,19,20)
InChIKeyHKIFKVRPASQJAC-UHFFFAOYSA-N
XLogP2.43
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.24
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-aminopropan-2-yl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride
CID 119581548
3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119550213
3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)propanamide
CID 110902845
3-[methyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]propanoic acid
CID 60989687
3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119429759
N-(3-amino-2-methylpropyl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride
CID 119996211
2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]acetamide
CID 47324014
4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]butanoic acid
CID 119172916
4-[[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]-N-methylbenzamide
CID 55912584
3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid
CID 119911396
N-methyl-N-(thiophen-3-ylmethyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18117389
3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-(3-methylpiperidin-4-yl)propanamide;hydrochloride
CID 120554519

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]propanoic acid?
The IUPAC name of 3-[3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]propanoic acid (CID 119232403) is 3-[3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)CCc1nc(-c2cc(Br)cs2)no1.
What is the InChIKey of 3-[3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]propanoic acid?
The InChIKey is HKIFKVRPASQJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O4S/c1-17(5-4-12(19)20)11(18)3-2-10-15-13(16-21-10)9-6-8(14)7-22-9/h6-7H,2-5H2,1H3,(H,19,20).
What are the key properties of 3-[3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]propanoic acid?
3-[3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]propanoic acid has a molecular weight of 388.24 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]propanoic acid is sourced from PubChem (CID 119232403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).