4-[methyl-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]amino]butanoic acid

C12H15N3O3S — CID 55006126

IUPAC4-[methyl-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)Cc1nc(-c2ccsc2)no1
InChIInChI=1S/C12H15N3O3S/c1-15(5-2-3-11(16)17)7-10-13-12(14-18-10)9-4-6-19-8-9/h4,6,8H,2-3,5,7H2,1H3,(H,16,17)
InChIKeyMYGDSCGTJQIGHR-UHFFFAOYSA-N
MW281.34 g/mol
LogP2.09
Rot. Bonds7

About 4-[methyl-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]amino]butanoic acid

4-[methyl-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]amino]butanoic acid (PubChem CID 55006126) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 4-[methyl-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]amino]butanoic acid
PubChem CID55006126
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name4-[methyl-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)Cc1nc(-c2ccsc2)no1
InChIInChI=1S/C12H15N3O3S/c1-15(5-2-3-11(16)17)7-10-13-12(14-18-10)9-4-6-19-8-9/h4,6,8H,2-3,5,7H2,1H3,(H,16,17)
InChIKeyMYGDSCGTJQIGHR-UHFFFAOYSA-N
XLogP2.09
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[methyl-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]amino]butanoic acid with MolForge

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Related Compounds

4-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)butanoic acid
CID 43627834
2-[2-(dimethylamino)ethyl-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid
CID 107425703
2-[methyl-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]amino]-1-piperazin-1-ylethanone
CID 119914972
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
2-[propyl-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]amino]ethanol
CID 60696504
N-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-amine
CID 43607304
3-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid;hydrochloride
CID 119911331
4-methyl-6-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid
CID 65289700
3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid
CID 119911396
N-(3-aminopropyl)-N-benzyl-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 120649291
methyl 4-[5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 42378286

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]amino]butanoic acid (CID 55006126) is 4-[methyl-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]amino]butanoic acid is CN(CCCC(=O)O)Cc1nc(-c2ccsc2)no1.
What is the InChIKey of 4-[methyl-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]amino]butanoic acid?
The InChIKey is MYGDSCGTJQIGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-15(5-2-3-11(16)17)7-10-13-12(14-18-10)9-4-6-19-8-9/h4,6,8H,2-3,5,7H2,1H3,(H,16,17).
What are the key properties of 4-[methyl-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]amino]butanoic acid?
4-[methyl-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]amino]butanoic acid has a molecular weight of 281.34 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]amino]butanoic acid is sourced from PubChem (CID 55006126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).