3-[2-(2-cyclohexyloxyethylamino)-1,3-thiazol-4-yl]propanoic acid

C14H22N2O3S — CID 103487674

IUPAC3-[2-(2-cyclohexyloxyethylamino)-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CCc1csc(NCCOC2CCCCC2)n1
InChIInChI=1S/C14H22N2O3S/c17-13(18)7-6-11-10-20-14(16-11)15-8-9-19-12-4-2-1-3-5-12/h10,12H,1-9H2,(H,15,16)(H,17,18)
InChIKeyWCEASPPVNYRUPO-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.92
Rot. Bonds8

About 3-[2-(2-cyclohexyloxyethylamino)-1,3-thiazol-4-yl]propanoic acid

3-[2-(2-cyclohexyloxyethylamino)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103487674) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-[2-(2-cyclohexyloxyethylamino)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-cyclohexyloxyethylamino)-1,3-thiazol-4-yl]propanoic acid
PubChem CID103487674
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name3-[2-(2-cyclohexyloxyethylamino)-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CCc1csc(NCCOC2CCCCC2)n1
InChIInChI=1S/C14H22N2O3S/c17-13(18)7-6-11-10-20-14(16-11)15-8-9-19-12-4-2-1-3-5-12/h10,12H,1-9H2,(H,15,16)(H,17,18)
InChIKeyWCEASPPVNYRUPO-UHFFFAOYSA-N
XLogP2.92
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(4-amino-4-oxobutyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486432
3-[2-[3-(2-methylpiperidin-1-yl)propylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103485952
3-[2-[(2-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103485991
3-[2-[(4-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486023
3-[2-[2-[di(propan-2-yl)amino]ethylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103485907
3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoic acid
CID 106331954
3-[2-[(1-methylcyclopentyl)methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103487564
methyl 3-[2-(2-cyclobutylethylamino)-1,3-thiazol-4-yl]propanoate
CID 107040630
3-[2-[(3-methylcyclopentyl)methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 107415776
2-[2-(cyclopentylmethylamino)-1,3-thiazol-4-yl]acetic acid
CID 80574969
3-[2-(2-pyrazol-1-ylethylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103487121
3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488722

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyclohexyloxyethylamino)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-(2-cyclohexyloxyethylamino)-1,3-thiazol-4-yl]propanoic acid (CID 103487674) is 3-[2-(2-cyclohexyloxyethylamino)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2-cyclohexyloxyethylamino)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(2-cyclohexyloxyethylamino)-1,3-thiazol-4-yl]propanoic acid is O=C(O)CCc1csc(NCCOC2CCCCC2)n1.
What is the InChIKey of 3-[2-(2-cyclohexyloxyethylamino)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is WCEASPPVNYRUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c17-13(18)7-6-11-10-20-14(16-11)15-8-9-19-12-4-2-1-3-5-12/h10,12H,1-9H2,(H,15,16)(H,17,18).
What are the key properties of 3-[2-(2-cyclohexyloxyethylamino)-1,3-thiazol-4-yl]propanoic acid?
3-[2-(2-cyclohexyloxyethylamino)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 298.41 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-cyclohexyloxyethylamino)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103487674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).