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

C13H17N3O3S — CID 136551445

IUPAC5-methyl-4-[[methyl-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCc1noc(C(C)N(C)Cc2cc(C(=O)O)sc2C)n1
InChIInChI=1S/C13H17N3O3S/c1-7(12-14-9(3)15-19-12)16(4)6-10-5-11(13(17)18)20-8(10)2/h5,7H,6H2,1-4H3,(H,17,18)
InChIKeyTWWFNESLYYUXNI-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.64
Rot. Bonds5

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

5-methyl-4-[[methyl-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 136551445) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 5-methyl-4-[[methyl-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[methyl-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID136551445
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name5-methyl-4-[[methyl-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCc1noc(C(C)N(C)Cc2cc(C(=O)O)sc2C)n1
InChIInChI=1S/C13H17N3O3S/c1-7(12-14-9(3)15-19-12)16(4)6-10-5-11(13(17)18)20-8(10)2/h5,7H,6H2,1-4H3,(H,17,18)
InChIKeyTWWFNESLYYUXNI-UHFFFAOYSA-N
XLogP2.64
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 80720286
5-methyl-4-[[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid
CID 138003654
5-methyl-4-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]thiophene-2-carboxylic acid
CID 103241491
5-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 112661531
5-methyl-4-[[methyl(2-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 80727342
5-methyl-4-[(N-methylanilino)methyl]thiophene-2-carboxylic acid
CID 80731006
4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 80731576
N-cyclopropyl-4-[[methyl-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]benzamide
CID 42894187
5-methyl-4-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophene-2-carboxylic acid
CID 80728415
5-methyl-4-[[pentyl(propan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 80728058
5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]thiophene-2-carboxylic acid
CID 114139279
4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 80727332

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[methyl-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[[methyl-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid (CID 136551445) is 5-methyl-4-[[methyl-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[methyl-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[methyl-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid is Cc1noc(C(C)N(C)Cc2cc(C(=O)O)sc2C)n1.
What is the InChIKey of 5-methyl-4-[[methyl-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is TWWFNESLYYUXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-7(12-14-9(3)15-19-12)16(4)6-10-5-11(13(17)18)20-8(10)2/h5,7H,6H2,1-4H3,(H,17,18).
What are the key properties of 5-methyl-4-[[methyl-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid?
5-methyl-4-[[methyl-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[methyl-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 136551445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).