ethyl 3-amino-5-(2-methyl-1,4-oxazepan-4-yl)-1,2-thiazole-4-carboxylate

C12H19N3O3S — CID 103381673

IUPACethyl 3-amino-5-(2-methyl-1,4-oxazepan-4-yl)-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1N1CCCOC(C)C1
InChIInChI=1S/C12H19N3O3S/c1-3-17-12(16)9-10(13)14-19-11(9)15-5-4-6-18-8(2)7-15/h8H,3-7H2,1-2H3,(H2,13,14)
InChIKeyZQDMQNJYLIDIDH-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.52
Rot. Bonds3

About ethyl 3-amino-5-(2-methyl-1,4-oxazepan-4-yl)-1,2-thiazole-4-carboxylate

ethyl 3-amino-5-(2-methyl-1,4-oxazepan-4-yl)-1,2-thiazole-4-carboxylate (PubChem CID 103381673) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is ethyl 3-amino-5-(2-methyl-1,4-oxazepan-4-yl)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-(2-methyl-1,4-oxazepan-4-yl)-1,2-thiazole-4-carboxylate
PubChem CID103381673
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Nameethyl 3-amino-5-(2-methyl-1,4-oxazepan-4-yl)-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1N1CCCOC(C)C1
InChIInChI=1S/C12H19N3O3S/c1-3-17-12(16)9-10(13)14-19-11(9)15-5-4-6-18-8(2)7-15/h8H,3-7H2,1-2H3,(H2,13,14)
InChIKeyZQDMQNJYLIDIDH-UHFFFAOYSA-N
XLogP1.52
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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 5-(4-acetylpiperazin-1-yl)-3-amino-1,2-thiazole-4-carboxylate
CID 103381006
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
ethyl 3-amino-5-(2,3-dimethylpiperidin-1-yl)-1,2-thiazole-4-carboxylate
CID 103379602
ethyl 3-amino-5-(3,3,4-trimethylpiperazin-1-yl)-1,2-thiazole-4-carboxylate
CID 103381876
3-amino-5-(3-propoxypiperidin-1-yl)-1,2-thiazole-4-carboxamide
CID 103380843
methyl 3-amino-5-[3-(dimethylamino)piperidin-1-yl]-1,2-thiazole-4-carboxylate
CID 103382204
methyl 3-amino-5-(3-propan-2-ylpyrrolidin-1-yl)-1,2-thiazole-4-carboxylate
CID 103384135
methyl 3-amino-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2-thiazole-4-carboxylate
CID 103382171
diethyl carbonate;2-methyloxolane
CID 174662331
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 3-amino-5-(2-methyl-1,4-oxazepan-4-yl)-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-5-(2-methyl-1,4-oxazepan-4-yl)-1,2-thiazole-4-carboxylate (CID 103381673) is ethyl 3-amino-5-(2-methyl-1,4-oxazepan-4-yl)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-(2-methyl-1,4-oxazepan-4-yl)-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-5-(2-methyl-1,4-oxazepan-4-yl)-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(N)nsc1N1CCCOC(C)C1.
What is the InChIKey of ethyl 3-amino-5-(2-methyl-1,4-oxazepan-4-yl)-1,2-thiazole-4-carboxylate?
The InChIKey is ZQDMQNJYLIDIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-3-17-12(16)9-10(13)14-19-11(9)15-5-4-6-18-8(2)7-15/h8H,3-7H2,1-2H3,(H2,13,14).
What are the key properties of ethyl 3-amino-5-(2-methyl-1,4-oxazepan-4-yl)-1,2-thiazole-4-carboxylate?
ethyl 3-amino-5-(2-methyl-1,4-oxazepan-4-yl)-1,2-thiazole-4-carboxylate has a molecular weight of 285.37 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-(2-methyl-1,4-oxazepan-4-yl)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 103381673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).