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

C14H16N2O2S — CID 113307049

IUPAC5-methyl-2-(1-phenylpropylamino)-1,3-thiazole-4-carboxylic acid
SMILESCCC(Nc1nc(C(=O)O)c(C)s1)c1ccccc1
InChIInChI=1S/C14H16N2O2S/c1-3-11(10-7-5-4-6-8-10)15-14-16-12(13(17)18)9(2)19-14/h4-8,11H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyXIGOAIYGNPEPNB-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.71
Rot. Bonds5

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

5-methyl-2-(1-phenylpropylamino)-1,3-thiazole-4-carboxylic acid (PubChem CID 113307049) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 5-methyl-2-(1-phenylpropylamino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-(1-phenylpropylamino)-1,3-thiazole-4-carboxylic acid
PubChem CID113307049
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name5-methyl-2-(1-phenylpropylamino)-1,3-thiazole-4-carboxylic acid
SMILESCCC(Nc1nc(C(=O)O)c(C)s1)c1ccccc1
InChIInChI=1S/C14H16N2O2S/c1-3-11(10-7-5-4-6-8-10)15-14-16-12(13(17)18)9(2)19-14/h4-8,11H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyXIGOAIYGNPEPNB-UHFFFAOYSA-N
XLogP3.71
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methoxybutan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115424657
3-methyl-5-(1-phenylpropylamino)-1,2-thiazole-4-carboxylic acid
CID 79402765
2-[1-(4-fluorophenyl)propan-2-ylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115424374
5-methyl-2-(propanoylamino)-1,3-thiazole-4-carboxylic acid
CID 117097221
2-(1-phenylpropylamino)-1,3-oxazole-4-carboxylic acid
CID 113377258
5-methyl-2-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid
CID 115424136
2-[(2-chlorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 113306604
5-methyl-2-(3-phenylpentan-3-yl)-1,3-thiazole-4-carboxylic acid
CID 115422735
5-acetyl-2-(1-phenylethylamino)-1,3-thiazole-4-carboxylic acid
CID 106696708
5-methyl-2-[(3-methylthiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 115424902
5-methyl-2-(4-propylanilino)-1,3-thiazole-4-carboxylic acid
CID 113306721
(2S)-2-(1-phenylpropylamino)propanoic acid
CID 90916236

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(1-phenylpropylamino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-methyl-2-(1-phenylpropylamino)-1,3-thiazole-4-carboxylic acid (CID 113307049) is 5-methyl-2-(1-phenylpropylamino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2-(1-phenylpropylamino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-2-(1-phenylpropylamino)-1,3-thiazole-4-carboxylic acid is CCC(Nc1nc(C(=O)O)c(C)s1)c1ccccc1.
What is the InChIKey of 5-methyl-2-(1-phenylpropylamino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is XIGOAIYGNPEPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-3-11(10-7-5-4-6-8-10)15-14-16-12(13(17)18)9(2)19-14/h4-8,11H,3H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 5-methyl-2-(1-phenylpropylamino)-1,3-thiazole-4-carboxylic acid?
5-methyl-2-(1-phenylpropylamino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(1-phenylpropylamino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 113307049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).