methyl 2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazole-4-carboxylate

C13H18N2O3S — CID 70845976

IUPACmethyl 2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(N2CCC3(CCCO3)CC2)n1
InChIInChI=1S/C13H18N2O3S/c1-17-11(16)10-9-19-12(14-10)15-6-4-13(5-7-15)3-2-8-18-13/h9H,2-8H2,1H3
InChIKeyXLMSRKAWUUPECL-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.08
Rot. Bonds2

About methyl 2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazole-4-carboxylate

methyl 2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazole-4-carboxylate (PubChem CID 70845976) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is methyl 2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazole-4-carboxylate
PubChem CID70845976
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Namemethyl 2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(N2CCC3(CCCO3)CC2)n1
InChIInChI=1S/C13H18N2O3S/c1-17-11(16)10-9-19-12(14-10)15-6-4-13(5-7-15)3-2-8-18-13/h9H,2-8H2,1H3
InChIKeyXLMSRKAWUUPECL-UHFFFAOYSA-N
XLogP2.08
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(3-azaspiro[5.5]undecan-3-yl)-1,3-thiazole-4-carboxylate
CID 115424343
methyl 2-(3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylate
CID 115424764
methyl 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazole-4-carboxylate
CID 104961725
ethyl 2-(azepan-1-yl)-1,3-thiazole-4-carboxylate
CID 80568096
methyl 2-(2,2,6-trimethylmorpholin-4-yl)-1,3-thiazole-4-carboxylate
CID 113306904
methyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1,3-thiazole-4-carboxylate
CID 113306992
methyl 2-(2-methylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
CID 115423691
methyl 1-[[(2-piperidin-1-yl-1,3-thiazole-4-carbonyl)amino]methyl]cyclopropane-1-carboxylate
CID 126840041
methyl 2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-thiazole-4-carboxylate
CID 113307120
methyl 2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole-4-carboxylate
CID 113307122
2-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-1,3-thiazole-4-carboxylic acid
CID 131195911
methyl 2-(3-ethylmorpholin-4-yl)-1,3-thiazole-4-carboxylate
CID 115423633

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazole-4-carboxylate (CID 70845976) is methyl 2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(N2CCC3(CCCO3)CC2)n1.
What is the InChIKey of methyl 2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is XLMSRKAWUUPECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-17-11(16)10-9-19-12(14-10)15-6-4-13(5-7-15)3-2-8-18-13/h9H,2-8H2,1H3.
What are the key properties of methyl 2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazole-4-carboxylate?
methyl 2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 282.36 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 70845976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).