methyl 2-(2-cyano-7-oxaspiro[3.5]nonan-2-yl)-1,3-thiazole-4-carboxylate

C14H16N2O3S — CID 82838969

IUPACmethyl 2-(2-cyano-7-oxaspiro[3.5]nonan-2-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C2(C#N)CC3(CCOCC3)C2)n1
InChIInChI=1S/C14H16N2O3S/c1-18-11(17)10-6-20-12(16-10)14(9-15)7-13(8-14)2-4-19-5-3-13/h6H,2-5,7-8H2,1H3
InChIKeyVQXIONAWAUEAQU-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.28
Rot. Bonds2

About methyl 2-(2-cyano-7-oxaspiro[3.5]nonan-2-yl)-1,3-thiazole-4-carboxylate

methyl 2-(2-cyano-7-oxaspiro[3.5]nonan-2-yl)-1,3-thiazole-4-carboxylate (PubChem CID 82838969) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is methyl 2-(2-cyano-7-oxaspiro[3.5]nonan-2-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-cyano-7-oxaspiro[3.5]nonan-2-yl)-1,3-thiazole-4-carboxylate
PubChem CID82838969
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Namemethyl 2-(2-cyano-7-oxaspiro[3.5]nonan-2-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C2(C#N)CC3(CCOCC3)C2)n1
InChIInChI=1S/C14H16N2O3S/c1-18-11(17)10-6-20-12(16-10)14(9-15)7-13(8-14)2-4-19-5-3-13/h6H,2-5,7-8H2,1H3
InChIKeyVQXIONAWAUEAQU-UHFFFAOYSA-N
XLogP2.28
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-cyano-7-oxaspiro[3.5]nonan-2-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(2-cyano-7-oxaspiro[3.5]nonan-2-yl)-1,3-thiazole-4-carboxylate (CID 82838969) is methyl 2-(2-cyano-7-oxaspiro[3.5]nonan-2-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(2-cyano-7-oxaspiro[3.5]nonan-2-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(2-cyano-7-oxaspiro[3.5]nonan-2-yl)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C2(C#N)CC3(CCOCC3)C2)n1.
What is the InChIKey of methyl 2-(2-cyano-7-oxaspiro[3.5]nonan-2-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is VQXIONAWAUEAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-18-11(17)10-6-20-12(16-10)14(9-15)7-13(8-14)2-4-19-5-3-13/h6H,2-5,7-8H2,1H3.
What are the key properties of methyl 2-(2-cyano-7-oxaspiro[3.5]nonan-2-yl)-1,3-thiazole-4-carboxylate?
methyl 2-(2-cyano-7-oxaspiro[3.5]nonan-2-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 292.36 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-cyano-7-oxaspiro[3.5]nonan-2-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 82838969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).