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

C13H17N3O3S — CID 62820836

IUPAC2-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]-2-methylpropanoic acid
SMILESCCN(Cc1nc(-c2cccs2)no1)C(C)(C)C(=O)O
InChIInChI=1S/C13H17N3O3S/c1-4-16(13(2,3)12(17)18)8-10-14-11(15-19-10)9-6-5-7-20-9/h5-7H,4,8H2,1-3H3,(H,17,18)
InChIKeyHAFYADASFYVOCV-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.48
Rot. Bonds6

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

2-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]-2-methylpropanoic acid (PubChem CID 62820836) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]-2-methylpropanoic acid
PubChem CID62820836
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]-2-methylpropanoic acid
SMILESCCN(Cc1nc(-c2cccs2)no1)C(C)(C)C(=O)O
InChIInChI=1S/C13H17N3O3S/c1-4-16(13(2,3)12(17)18)8-10-14-11(15-19-10)9-6-5-7-20-9/h5-7H,4,8H2,1-3H3,(H,17,18)
InChIKeyHAFYADASFYVOCV-UHFFFAOYSA-N
XLogP2.48
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[ethyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]amino]-2-methylpropanoic acid
CID 62819965
2-[ethyl-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoic acid
CID 62822562
2-methyl-2-[methyl-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoyl]amino]propanoic acid
CID 119200045
2-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid
CID 55096844
N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 111596630
2-benzylsulfanyl-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 50874795
N-methyl-2-phenylsulfanyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 50874859
2-(4-tert-butylphenoxy)-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 132661093
2-[prop-2-enyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid
CID 79277058
(2R)-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]propanoic acid
CID 104875022
N-ethyl-2-naphthalen-1-yloxy-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide
CID 132666684
methyl 3-[benzyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoate
CID 47084637

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]-2-methylpropanoic acid (CID 62820836) is 2-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]-2-methylpropanoic acid is CCN(Cc1nc(-c2cccs2)no1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]-2-methylpropanoic acid?
The InChIKey is HAFYADASFYVOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-4-16(13(2,3)12(17)18)8-10-14-11(15-19-10)9-6-5-7-20-9/h5-7H,4,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]-2-methylpropanoic acid?
2-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]-2-methylpropanoic acid has a molecular weight of 295.36 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 62820836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).