2-[4-[3-(1,3-thiazol-4-yl)propanoylamino]oxan-4-yl]acetic acid

C13H18N2O4S — CID 119214822

IUPAC2-[4-[3-(1,3-thiazol-4-yl)propanoylamino]oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)CCc2cscn2)CCOCC1
InChIInChI=1S/C13H18N2O4S/c16-11(2-1-10-8-20-9-14-10)15-13(7-12(17)18)3-5-19-6-4-13/h8-9H,1-7H2,(H,15,16)(H,17,18)
InChIKeyOEYUBTFGTXSVHO-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.22
Rot. Bonds6

About 2-[4-[3-(1,3-thiazol-4-yl)propanoylamino]oxan-4-yl]acetic acid

2-[4-[3-(1,3-thiazol-4-yl)propanoylamino]oxan-4-yl]acetic acid (PubChem CID 119214822) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-[4-[3-(1,3-thiazol-4-yl)propanoylamino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(1,3-thiazol-4-yl)propanoylamino]oxan-4-yl]acetic acid
PubChem CID119214822
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-[4-[3-(1,3-thiazol-4-yl)propanoylamino]oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)CCc2cscn2)CCOCC1
InChIInChI=1S/C13H18N2O4S/c16-11(2-1-10-8-20-9-14-10)15-13(7-12(17)18)3-5-19-6-4-13/h8-9H,1-7H2,(H,15,16)(H,17,18)
InChIKeyOEYUBTFGTXSVHO-UHFFFAOYSA-N
XLogP1.22
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 ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3-(4-ethylphenyl)propanoylamino]oxan-4-yl]acetic acid
CID 119215227
2-[4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]oxan-4-yl]acetic acid
CID 119215709
2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxan-4-yl]acetic acid
CID 119215224
2-[4-[3-(2-ethoxyphenyl)propanoylamino]oxan-4-yl]acetic acid
CID 75429127
2-[4-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoylamino]oxan-4-yl]acetic acid
CID 119215346
2-[1-[2-oxo-2-[2-(1,3-thiazol-4-yl)ethylamino]ethyl]cyclopentyl]acetic acid
CID 63830240
2-[4-[(4-methyl-4-phenylpentanoyl)amino]oxan-4-yl]acetic acid
CID 120521448
2-[4-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]oxan-4-yl]acetic acid
CID 119215122
2-[1-(1,3-thiazole-4-carbonylamino)cyclopentyl]acetic acid
CID 64671214
2-[4-[[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]oxan-4-yl]acetic acid
CID 119214943
2-methyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
CID 115731374
2-[4-[6-(4-methoxyphenyl)hexanoylamino]oxan-4-yl]acetic acid
CID 119214832

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1,3-thiazol-4-yl)propanoylamino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[3-(1,3-thiazol-4-yl)propanoylamino]oxan-4-yl]acetic acid (CID 119214822) is 2-[4-[3-(1,3-thiazol-4-yl)propanoylamino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(1,3-thiazol-4-yl)propanoylamino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(1,3-thiazol-4-yl)propanoylamino]oxan-4-yl]acetic acid is O=C(O)CC1(NC(=O)CCc2cscn2)CCOCC1.
What is the InChIKey of 2-[4-[3-(1,3-thiazol-4-yl)propanoylamino]oxan-4-yl]acetic acid?
The InChIKey is OEYUBTFGTXSVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c16-11(2-1-10-8-20-9-14-10)15-13(7-12(17)18)3-5-19-6-4-13/h8-9H,1-7H2,(H,15,16)(H,17,18).
What are the key properties of 2-[4-[3-(1,3-thiazol-4-yl)propanoylamino]oxan-4-yl]acetic acid?
2-[4-[3-(1,3-thiazol-4-yl)propanoylamino]oxan-4-yl]acetic acid has a molecular weight of 298.36 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1,3-thiazol-4-yl)propanoylamino]oxan-4-yl]acetic acid is sourced from PubChem (CID 119214822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).