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

C13H16N2O3S — CID 55006274

IUPAC4-[methyl-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)Cc1coc(-c2cccs2)n1
InChIInChI=1S/C13H16N2O3S/c1-15(6-2-5-12(16)17)8-10-9-18-13(14-10)11-4-3-7-19-11/h3-4,7,9H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyAVBLKADTLJVYCE-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.70
Rot. Bonds7

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

4-[methyl-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]amino]butanoic acid (PubChem CID 55006274) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-[methyl-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]amino]butanoic acid
PubChem CID55006274
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name4-[methyl-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)Cc1coc(-c2cccs2)n1
InChIInChI=1S/C13H16N2O3S/c1-15(6-2-5-12(16)17)8-10-9-18-13(14-10)11-4-3-7-19-11/h3-4,7,9H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyAVBLKADTLJVYCE-UHFFFAOYSA-N
XLogP2.70
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-methyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]ethane-1,2-diamine
CID 62686633
3-(2-thiophen-2-yl-1,3-oxazol-4-yl)propanoic acid
CID 82287085
3-[2-methylpropyl-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]propanoic acid
CID 119190564
1-(2,4-difluorophenyl)-N-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine
CID 134001654
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-(2-thiophen-2-yl-1,3-oxazol-4-yl)methanamine
CID 8803017
N-propyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azetidin-3-amine
CID 66213906
4-(chloromethyl)-2-thiophen-2-yl-1,3-oxazole
CID 2529531
(2R)-2-[[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]propanoic acid
CID 119244415
N-(1-cyclopropylethyl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]cyclopropanamine
CID 86983852
N-propyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-4-amine
CID 60806481
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl thiophene-2-carboxylate
CID 8631208
1-amino-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]cyclopropane-1-carboxamide
CID 119698090

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]amino]butanoic acid (CID 55006274) is 4-[methyl-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]amino]butanoic acid is CN(CCCC(=O)O)Cc1coc(-c2cccs2)n1.
What is the InChIKey of 4-[methyl-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]amino]butanoic acid?
The InChIKey is AVBLKADTLJVYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-15(6-2-5-12(16)17)8-10-9-18-13(14-10)11-4-3-7-19-11/h3-4,7,9H,2,5-6,8H2,1H3,(H,16,17).
What are the key properties of 4-[methyl-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]amino]butanoic acid?
4-[methyl-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]amino]butanoic acid has a molecular weight of 280.35 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]amino]butanoic acid is sourced from PubChem (CID 55006274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).