2-[[3-(oxan-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid

C13H18N2O4S — CID 127597082

IUPAC2-[[3-(oxan-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(CCC1CCOCC1)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H18N2O4S/c16-11(2-1-9-3-5-19-6-4-9)14-7-12-15-10(8-20-12)13(17)18/h8-9H,1-7H2,(H,14,16)(H,17,18)
InChIKeyZYIJFAAHRDIYHN-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.66
Rot. Bonds6

About 2-[[3-(oxan-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[3-(oxan-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 127597082) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-[[3-(oxan-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(oxan-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID127597082
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-[[3-(oxan-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(CCC1CCOCC1)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H18N2O4S/c16-11(2-1-9-3-5-19-6-4-9)14-7-12-15-10(8-20-12)13(17)18/h8-9H,1-7H2,(H,14,16)(H,17,18)
InChIKeyZYIJFAAHRDIYHN-UHFFFAOYSA-N
XLogP1.66
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379100
2-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380513
2-[[[2-[(2S)-oxolan-2-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 129372483
2-[(1,4-oxazepane-4-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379791
2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381246
2-[(cyclobutylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379771
2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379938
2-[[(2-cyclopentyloxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244819
2-[[[(2R)-1,4-dioxane-2-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 129372490
2-[[(4-butylcyclohexanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244970
2-[(cycloheptanecarbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380665
2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378711

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(oxan-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[3-(oxan-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid (CID 127597082) is 2-[[3-(oxan-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[3-(oxan-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[3-(oxan-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid is O=C(CCC1CCOCC1)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[3-(oxan-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZYIJFAAHRDIYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c16-11(2-1-9-3-5-19-6-4-9)14-7-12-15-10(8-20-12)13(17)18/h8-9H,1-7H2,(H,14,16)(H,17,18).
What are the key properties of 2-[[3-(oxan-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[3-(oxan-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(oxan-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 127597082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).