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

C14H16N2O2S — CID 79402765

IUPAC3-methyl-5-(1-phenylpropylamino)-1,2-thiazole-4-carboxylic acid
SMILESCCC(Nc1snc(C)c1C(=O)O)c1ccccc1
InChIInChI=1S/C14H16N2O2S/c1-3-11(10-7-5-4-6-8-10)15-13-12(14(17)18)9(2)16-19-13/h4-8,11,15H,3H2,1-2H3,(H,17,18)
InChIKeyKRMQTQSUCGFNKN-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.71
Rot. Bonds5

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

3-methyl-5-(1-phenylpropylamino)-1,2-thiazole-4-carboxylic acid (PubChem CID 79402765) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-methyl-5-(1-phenylpropylamino)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(1-phenylpropylamino)-1,2-thiazole-4-carboxylic acid
PubChem CID79402765
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name3-methyl-5-(1-phenylpropylamino)-1,2-thiazole-4-carboxylic acid
SMILESCCC(Nc1snc(C)c1C(=O)O)c1ccccc1
InChIInChI=1S/C14H16N2O2S/c1-3-11(10-7-5-4-6-8-10)15-13-12(14(17)18)9(2)16-19-13/h4-8,11,15H,3H2,1-2H3,(H,17,18)
InChIKeyKRMQTQSUCGFNKN-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

ethyl 3-methyl-5-(1-phenylpropylamino)-1,2-thiazole-4-carboxylate
CID 79371231
5-methyl-2-(1-phenylpropylamino)-1,3-thiazole-4-carboxylic acid
CID 113307049
3-methyl-5-(methylamino)-N-[(1S)-1-phenylethyl]-1,2-thiazole-4-carboxamide
CID 34676266
5-[(2-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60870770
1-[3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazol-4-yl]ethanone
CID 79363665
5-[(3-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60868992
5-[[2-(2-fluorophenyl)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60871549
3-methyl-5-(4-methylanilino)-1,2-thiazole-4-carboxylic acid
CID 79402442
5-[(3,5-dibromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 107971278
2-(1-phenylpropylamino)-1,3-oxazole-4-carboxylic acid
CID 113377258
3-methyl-5-(pyridazine-4-carbonylamino)-1,2-thiazole-4-carboxylic acid
CID 104669483
5-(3-fluoroanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79401895

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(1-phenylpropylamino)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-(1-phenylpropylamino)-1,2-thiazole-4-carboxylic acid (CID 79402765) is 3-methyl-5-(1-phenylpropylamino)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(1-phenylpropylamino)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-(1-phenylpropylamino)-1,2-thiazole-4-carboxylic acid is CCC(Nc1snc(C)c1C(=O)O)c1ccccc1.
What is the InChIKey of 3-methyl-5-(1-phenylpropylamino)-1,2-thiazole-4-carboxylic acid?
The InChIKey is KRMQTQSUCGFNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-3-11(10-7-5-4-6-8-10)15-13-12(14(17)18)9(2)16-19-13/h4-8,11,15H,3H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-5-(1-phenylpropylamino)-1,2-thiazole-4-carboxylic acid?
3-methyl-5-(1-phenylpropylamino)-1,2-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 3-methyl-5-(1-phenylpropylamino)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79402765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).