ethyl 2-[2-(azepan-1-yl)-1,3-thiazol-4-yl]acetate

C13H20N2O2S — CID 80574155

IUPACethyl 2-[2-(azepan-1-yl)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(N2CCCCCC2)n1
InChIInChI=1S/C13H20N2O2S/c1-2-17-12(16)9-11-10-18-13(14-11)15-7-5-3-4-6-8-15/h10H,2-9H2,1H3
InChIKeyCFPQPAQJAFEESL-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.63
Rot. Bonds4

About ethyl 2-[2-(azepan-1-yl)-1,3-thiazol-4-yl]acetate

ethyl 2-[2-(azepan-1-yl)-1,3-thiazol-4-yl]acetate (PubChem CID 80574155) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is ethyl 2-[2-(azepan-1-yl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(azepan-1-yl)-1,3-thiazol-4-yl]acetate
PubChem CID80574155
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Nameethyl 2-[2-(azepan-1-yl)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(N2CCCCCC2)n1
InChIInChI=1S/C13H20N2O2S/c1-2-17-12(16)9-11-10-18-13(14-11)15-7-5-3-4-6-8-15/h10H,2-9H2,1H3
InChIKeyCFPQPAQJAFEESL-UHFFFAOYSA-N
XLogP2.63
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-(3,4-dimethoxypyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 103541690
ethyl 2-[2-(2-ethylpiperidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 80574752
ethyl 2-(azepan-1-yl)-1,3-thiazole-4-carboxylate
CID 80568096
ethyl 2-[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-thiazol-4-yl]acetate
CID 80576722
ethyl 2-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-4-yl]acetate
CID 80574460
ethyl 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,3-thiazol-4-yl]acetate
CID 80574451
ethyl 3-[2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazol-4-yl]propanoate
CID 103486045
ethyl 2-(2-cyclooctyl-1,3-thiazol-4-yl)acetate
CID 80602146
ethyl 2-(2-propan-2-yl-1,3-thiazol-4-yl)acetate
CID 10727325
ethyl 2-[2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,3-thiazol-4-yl]acetate
CID 80574664
ethyl 2-[2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3-thiazol-4-yl]acetate
CID 80574154
ethyl 3-[2-(4-methoxypiperidin-1-yl)-1,3-thiazol-4-yl]propanoate
CID 103486208

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(azepan-1-yl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(azepan-1-yl)-1,3-thiazol-4-yl]acetate (CID 80574155) is ethyl 2-[2-(azepan-1-yl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(azepan-1-yl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(azepan-1-yl)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(N2CCCCCC2)n1.
What is the InChIKey of ethyl 2-[2-(azepan-1-yl)-1,3-thiazol-4-yl]acetate?
The InChIKey is CFPQPAQJAFEESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-2-17-12(16)9-11-10-18-13(14-11)15-7-5-3-4-6-8-15/h10H,2-9H2,1H3.
What are the key properties of ethyl 2-[2-(azepan-1-yl)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(azepan-1-yl)-1,3-thiazol-4-yl]acetate has a molecular weight of 268.38 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(azepan-1-yl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 80574155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).