ethyl 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,3-thiazol-4-yl]acetate

C16H24N2O2S — CID 80574451

IUPACethyl 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(N2CCCC3CCCCC32)n1
InChIInChI=1S/C16H24N2O2S/c1-2-20-15(19)10-13-11-21-16(17-13)18-9-5-7-12-6-3-4-8-14(12)18/h11-12,14H,2-10H2,1H3
InChIKeyQCEIYRFCOKLQDJ-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.41
Rot. Bonds4

About ethyl 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,3-thiazol-4-yl]acetate

ethyl 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,3-thiazol-4-yl]acetate (PubChem CID 80574451) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is ethyl 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,3-thiazol-4-yl]acetate
PubChem CID80574451
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Nameethyl 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(N2CCCC3CCCCC32)n1
InChIInChI=1S/C16H24N2O2S/c1-2-20-15(19)10-13-11-21-16(17-13)18-9-5-7-12-6-3-4-8-14(12)18/h11-12,14H,2-10H2,1H3
InChIKeyQCEIYRFCOKLQDJ-UHFFFAOYSA-N
XLogP3.41
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
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 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,3-thiazol-4-yl]acetate (CID 80574451) is ethyl 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(N2CCCC3CCCCC32)n1.
What is the InChIKey of ethyl 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,3-thiazol-4-yl]acetate?
The InChIKey is QCEIYRFCOKLQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-2-20-15(19)10-13-11-21-16(17-13)18-9-5-7-12-6-3-4-8-14(12)18/h11-12,14H,2-10H2,1H3.
What are the key properties of ethyl 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,3-thiazol-4-yl]acetate has a molecular weight of 308.45 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 80574451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).