3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carboxylic acid

C13H16N2O2S2 — CID 79402140

IUPAC3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carboxylic acid
SMILESCCCC(Nc1snc(C)c1C(=O)O)c1cccs1
InChIInChI=1S/C13H16N2O2S2/c1-3-5-9(10-6-4-7-18-10)14-12-11(13(16)17)8(2)15-19-12/h4,6-7,9,14H,3,5H2,1-2H3,(H,16,17)
InChIKeyNKZVOBFXOGRWQM-UHFFFAOYSA-N
MW296.42 g/mol
LogP4.16
Rot. Bonds6

About 3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carboxylic acid

3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carboxylic acid (PubChem CID 79402140) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carboxylic acid
PubChem CID79402140
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carboxylic acid
SMILESCCCC(Nc1snc(C)c1C(=O)O)c1cccs1
InChIInChI=1S/C13H16N2O2S2/c1-3-5-9(10-6-4-7-18-10)14-12-11(13(16)17)8(2)15-19-12/h4,6-7,9,14H,3,5H2,1-2H3,(H,16,17)
InChIKeyNKZVOBFXOGRWQM-UHFFFAOYSA-N
XLogP4.16
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazol-4-yl]ethanone
CID 79363665
3-methyl-5-(1-phenylpropylamino)-1,2-thiazole-4-carboxylic acid
CID 79402765
3-methyl-2-(1-thiophen-2-ylbutylamino)benzoic acid
CID 107111959
2-methyl-4-(1-thiophen-2-ylbutylamino)benzoic acid
CID 81282435
4-ethoxy-5-N-(1-thiophen-2-ylbutyl)-1,2-thiazole-3,5-diamine
CID 103360094
3-methyl-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1,2-thiazole-4-carboxylic acid
CID 80527810
3-ethyl-N-(1-thiophen-2-ylbutyl)-1,2,4-thiadiazol-5-amine
CID 65276998
3-methyl-2-(1-thiophen-2-ylbutylamino)butanoic acid
CID 103244536
4-bromo-2-(1-thiophen-2-ylbutylamino)benzoic acid
CID 114907313
3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid
CID 62231148
N-[(1S)-1-thiophen-2-ylbutyl]hydroxylamine
CID 131230047
2-methyl-2-(1-thiophen-2-ylbutylamino)propanoic acid
CID 114996883

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carboxylic acid (CID 79402140) is 3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carboxylic acid is CCCC(Nc1snc(C)c1C(=O)O)c1cccs1.
What is the InChIKey of 3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carboxylic acid?
The InChIKey is NKZVOBFXOGRWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-3-5-9(10-6-4-7-18-10)14-12-11(13(16)17)8(2)15-19-12/h4,6-7,9,14H,3,5H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carboxylic acid?
3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carboxylic acid has a molecular weight of 296.42 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79402140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).