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

C14H21N3O3S — CID 103380742

IUPACethyl 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1N1CCOC2CCCCC21
InChIInChI=1S/C14H21N3O3S/c1-2-19-14(18)11-12(15)16-21-13(11)17-7-8-20-10-6-4-3-5-9(10)17/h9-10H,2-8H2,1H3,(H2,15,16)
InChIKeyYZBFFDYRNAPCCR-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.05
Rot. Bonds3

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

ethyl 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-1,2-thiazole-4-carboxylate (PubChem CID 103380742) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is ethyl 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-1,2-thiazole-4-carboxylate
PubChem CID103380742
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Nameethyl 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1N1CCOC2CCCCC21
InChIInChI=1S/C14H21N3O3S/c1-2-19-14(18)11-12(15)16-21-13(11)17-7-8-20-10-6-4-3-5-9(10)17/h9-10H,2-8H2,1H3,(H2,15,16)
InChIKeyYZBFFDYRNAPCCR-UHFFFAOYSA-N
XLogP2.05
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-ethoxy-1,2-thiazol-3-amine
CID 103361760
ethyl 3-amino-5-(2,3-dimethylpiperidin-1-yl)-1,2-thiazole-4-carboxylate
CID 103379602
ethyl 3-amino-5-(2-methyl-1,4-oxazepan-4-yl)-1,2-thiazole-4-carboxylate
CID 103381673
5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-methylsulfanyl-1,2-thiazol-3-amine
CID 103360803
ethyl 5-(4-acetylpiperazin-1-yl)-3-amino-1,2-thiazole-4-carboxylate
CID 103381006
ethyl 3-amino-5-(3-hydroxy-4-methylpiperidin-1-yl)-1,2-thiazole-4-carboxylate
CID 103384722
ethyl 3-amino-5-[3-(diethylamino)pyrrolidin-1-yl]-1,2-thiazole-4-carboxylate
CID 103381790
ethyl 3-amino-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carboxylate
CID 103379749
methyl 3-amino-5-(2-methylpyrrolidin-1-yl)-1,2-thiazole-4-carboxylate
CID 103380950
ethyl 3-amino-5-(3,3,4-trimethylpiperazin-1-yl)-1,2-thiazole-4-carboxylate
CID 103381876
ethyl 2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]acetate
CID 124670169
ethyl 3-amino-5-[(4-ethylmorpholin-2-yl)methylamino]-1,2-thiazole-4-carboxylate
CID 103384498

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-1,2-thiazole-4-carboxylate (CID 103380742) is ethyl 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(N)nsc1N1CCOC2CCCCC21.
What is the InChIKey of ethyl 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-1,2-thiazole-4-carboxylate?
The InChIKey is YZBFFDYRNAPCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-2-19-14(18)11-12(15)16-21-13(11)17-7-8-20-10-6-4-3-5-9(10)17/h9-10H,2-8H2,1H3,(H2,15,16).
What are the key properties of ethyl 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-1,2-thiazole-4-carboxylate?
ethyl 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-1,2-thiazole-4-carboxylate has a molecular weight of 311.41 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 103380742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).