ethyl 3-[2-(2-ethylhexylamino)-1,3-thiazol-4-yl]propanoate

C16H28N2O2S — CID 107818852

IUPACethyl 3-[2-(2-ethylhexylamino)-1,3-thiazol-4-yl]propanoate
SMILESCCCCC(CC)CNc1nc(CCC(=O)OCC)cs1
InChIInChI=1S/C16H28N2O2S/c1-4-7-8-13(5-2)11-17-16-18-14(12-21-16)9-10-15(19)20-6-3/h12-13H,4-11H2,1-3H3,(H,17,18)
InChIKeyJUWYEFQPOXEWOU-UHFFFAOYSA-N
MW312.48 g/mol
LogP4.27
Rot. Bonds11

About ethyl 3-[2-(2-ethylhexylamino)-1,3-thiazol-4-yl]propanoate

ethyl 3-[2-(2-ethylhexylamino)-1,3-thiazol-4-yl]propanoate (PubChem CID 107818852) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is ethyl 3-[2-(2-ethylhexylamino)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(2-ethylhexylamino)-1,3-thiazol-4-yl]propanoate
PubChem CID107818852
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Nameethyl 3-[2-(2-ethylhexylamino)-1,3-thiazol-4-yl]propanoate
SMILESCCCCC(CC)CNc1nc(CCC(=O)OCC)cs1
InChIInChI=1S/C16H28N2O2S/c1-4-7-8-13(5-2)11-17-16-18-14(12-21-16)9-10-15(19)20-6-3/h12-13H,4-11H2,1-3H3,(H,17,18)
InChIKeyJUWYEFQPOXEWOU-UHFFFAOYSA-N
XLogP4.27
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoate
CID 107040655
ethyl 3-[2-(2,2-dicyclopropylethylamino)-1,3-thiazol-4-yl]propanoate
CID 103487938
ethyl 3-[2-[(2-methoxy-2-oxoethyl)amino]-1,3-thiazol-4-yl]propanoate
CID 103485969
3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488722
N-(2-ethylhexyl)-4-methyl-1,3-thiazol-2-amine
CID 107816461
ethyl 3-[2-[2-(diethylamino)ethylamino]-1,3-thiazol-4-yl]propanoate
CID 103485900
ethyl 3-[2-[(2-methylcyclopropyl)methylamino]-1,3-thiazol-4-yl]propanoate
CID 103488583
ethyl 3-[2-(1-ethoxypropan-2-ylamino)-1,3-thiazol-4-yl]propanoate
CID 103486713
ethyl 2-[2-(butylamino)-1,3-thiazol-4-yl]acetate
CID 78907475
ethyl 3-[2-[(2-methylpyrimidin-4-yl)methylamino]-1,3-thiazol-4-yl]propanoate
CID 103486583
ethyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate
CID 103486000
ethyl 3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]propanoate
CID 103488356

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2-ethylhexylamino)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[2-(2-ethylhexylamino)-1,3-thiazol-4-yl]propanoate (CID 107818852) is ethyl 3-[2-(2-ethylhexylamino)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(2-ethylhexylamino)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(2-ethylhexylamino)-1,3-thiazol-4-yl]propanoate is CCCCC(CC)CNc1nc(CCC(=O)OCC)cs1.
What is the InChIKey of ethyl 3-[2-(2-ethylhexylamino)-1,3-thiazol-4-yl]propanoate?
The InChIKey is JUWYEFQPOXEWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-4-7-8-13(5-2)11-17-16-18-14(12-21-16)9-10-15(19)20-6-3/h12-13H,4-11H2,1-3H3,(H,17,18).
What are the key properties of ethyl 3-[2-(2-ethylhexylamino)-1,3-thiazol-4-yl]propanoate?
ethyl 3-[2-(2-ethylhexylamino)-1,3-thiazol-4-yl]propanoate has a molecular weight of 312.48 g/mol, XLogP of 4.27, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2-ethylhexylamino)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 107818852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).