4-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid

C13H16N2O2S2 — CID 103244696

IUPAC4-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCC(C)C(NCc1csc(C(=O)O)n1)c1cccs1
InChIInChI=1S/C13H16N2O2S2/c1-8(2)11(10-4-3-5-18-10)14-6-9-7-19-12(15-9)13(16)17/h3-5,7-8,11,14H,6H2,1-2H3,(H,16,17)
InChIKeyXYWKQZXWAWVBOR-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.39
Rot. Bonds6

About 4-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid

4-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103244696) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 4-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103244696
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name4-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCC(C)C(NCc1csc(C(=O)O)n1)c1cccs1
InChIInChI=1S/C13H16N2O2S2/c1-8(2)11(10-4-3-5-18-10)14-6-9-7-19-12(15-9)13(16)17/h3-5,7-8,11,14H,6H2,1-2H3,(H,16,17)
InChIKeyXYWKQZXWAWVBOR-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid with MolForge

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Related Compounds

4-[(4-phenylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103246064
4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103246287
4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103257697
4-[[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103262575
4-[[1-(4-ethylphenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103241787
4-[(heptan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103247348
2-methyl-N-(1,2-oxazol-3-ylmethyl)-1-thiophen-2-ylpropan-1-amine
CID 79002812
4-[(hexan-3-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103248470
4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713
4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103258113
4-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]phenol
CID 43225843
2-methyl-N-(quinoxalin-2-ylmethyl)-1-thiophen-2-ylpropan-1-amine
CID 43786598

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid (CID 103244696) is 4-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid is CC(C)C(NCc1csc(C(=O)O)n1)c1cccs1.
What is the InChIKey of 4-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is XYWKQZXWAWVBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-8(2)11(10-4-3-5-18-10)14-6-9-7-19-12(15-9)13(16)17/h3-5,7-8,11,14H,6H2,1-2H3,(H,16,17).
What are the key properties of 4-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 296.42 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103244696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).