methyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1,3-thiazole-4-carboxylate

C13H18N2O3S — CID 113306992

IUPACmethyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(N2CCOC3CCCCC32)n1
InChIInChI=1S/C13H18N2O3S/c1-17-12(16)9-8-19-13(14-9)15-6-7-18-11-5-3-2-4-10(11)15/h8,10-11H,2-7H2,1H3
InChIKeyFLABECDOMQQPHX-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.08
Rot. Bonds2

About methyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1,3-thiazole-4-carboxylate

methyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1,3-thiazole-4-carboxylate (PubChem CID 113306992) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is methyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1,3-thiazole-4-carboxylate
PubChem CID113306992
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Namemethyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(N2CCOC3CCCCC32)n1
InChIInChI=1S/C13H18N2O3S/c1-17-12(16)9-8-19-13(14-9)15-6-7-18-11-5-3-2-4-10(11)15/h8,10-11H,2-7H2,1H3
InChIKeyFLABECDOMQQPHX-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

Analyze methyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(2-methylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
CID 115423691
methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazole-5-carboxylate
CID 80571165
methyl 2-(2-ethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
CID 115423688
methyl 2-(3-ethylmorpholin-4-yl)-1,3-thiazole-4-carboxylate
CID 115423633
methyl 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrazine-2-carboxylate
CID 114059771
ethyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylate
CID 102729075
N-[1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1,3-thiazol-4-yl]ethyl]propan-1-amine
CID 64543767
1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-4-yl]ethanone
CID 82751506
methyl 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazole-4-carboxylate
CID 104961725
methyl 2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazole-4-carboxylate
CID 70845976
methyl 2-(3-azaspiro[5.5]undecan-3-yl)-1,3-thiazole-4-carboxylate
CID 115424343
(4aR,8aR)-4-(4-methyl-1,3-thiazol-2-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[4,3-b][1,4]oxazine
CID 167867492

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1,3-thiazole-4-carboxylate (CID 113306992) is methyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(N2CCOC3CCCCC32)n1.
What is the InChIKey of methyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is FLABECDOMQQPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-17-12(16)9-8-19-13(14-9)15-6-7-18-11-5-3-2-4-10(11)15/h8,10-11H,2-7H2,1H3.
What are the key properties of methyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1,3-thiazole-4-carboxylate?
methyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-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-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 113306992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).