methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazole-5-carboxylate

C12H16N2O3S — CID 80571165

IUPACmethyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCOC3CCCC32)s1
InChIInChI=1S/C12H16N2O3S/c1-16-11(15)10-7-13-12(18-10)14-5-6-17-9-4-2-3-8(9)14/h7-9H,2-6H2,1H3
InChIKeyLDEBCTYRJSCUDJ-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.69
Rot. Bonds2

About methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazole-5-carboxylate

methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazole-5-carboxylate (PubChem CID 80571165) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazole-5-carboxylate
PubChem CID80571165
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Namemethyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCOC3CCCC32)s1
InChIInChI=1S/C12H16N2O3S/c1-16-11(15)10-7-13-12(18-10)14-5-6-17-9-4-2-3-8(9)14/h7-9H,2-6H2,1H3
InChIKeyLDEBCTYRJSCUDJ-UHFFFAOYSA-N
XLogP1.69
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazole-5-carboxylate (CID 80571165) is methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(N2CCOC3CCCC32)s1.
What is the InChIKey of methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is LDEBCTYRJSCUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-16-11(15)10-7-13-12(18-10)14-5-6-17-9-4-2-3-8(9)14/h7-9H,2-6H2,1H3.
What are the key properties of methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazole-5-carboxylate?
methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 268.34 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80571165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).