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

C15H24N2O2S — CID 103487795

IUPACethyl 3-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)CCc1csc(N2CCCCCC2C)n1
InChIInChI=1S/C15H24N2O2S/c1-3-19-14(18)9-8-13-11-20-15(16-13)17-10-6-4-5-7-12(17)2/h11-12H,3-10H2,1-2H3
InChIKeyGUSHZTXCOKOZHD-UHFFFAOYSA-N
MW296.44 g/mol
LogP3.41
Rot. Bonds5

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

ethyl 3-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]propanoate (PubChem CID 103487795) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is ethyl 3-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]propanoate
PubChem CID103487795
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Nameethyl 3-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)CCc1csc(N2CCCCCC2C)n1
InChIInChI=1S/C15H24N2O2S/c1-3-19-14(18)9-8-13-11-20-15(16-13)17-10-6-4-5-7-12(17)2/h11-12H,3-10H2,1-2H3
InChIKeyGUSHZTXCOKOZHD-UHFFFAOYSA-N
XLogP3.41
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]propanoate (CID 103487795) is ethyl 3-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]propanoate is CCOC(=O)CCc1csc(N2CCCCCC2C)n1.
What is the InChIKey of ethyl 3-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]propanoate?
The InChIKey is GUSHZTXCOKOZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-3-19-14(18)9-8-13-11-20-15(16-13)17-10-6-4-5-7-12(17)2/h11-12H,3-10H2,1-2H3.
What are the key properties of ethyl 3-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]propanoate?
ethyl 3-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]propanoate has a molecular weight of 296.44 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 103487795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).