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

C13H22N4O2S — CID 103381876

IUPACethyl 3-amino-5-(3,3,4-trimethylpiperazin-1-yl)-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1N1CCN(C)C(C)(C)C1
InChIInChI=1S/C13H22N4O2S/c1-5-19-12(18)9-10(14)15-20-11(9)17-7-6-16(4)13(2,3)8-17/h5-8H2,1-4H3,(H2,14,15)
InChIKeyFJFUOULKZSZMRI-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.43
Rot. Bonds3

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

ethyl 3-amino-5-(3,3,4-trimethylpiperazin-1-yl)-1,2-thiazole-4-carboxylate (PubChem CID 103381876) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is ethyl 3-amino-5-(3,3,4-trimethylpiperazin-1-yl)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-(3,3,4-trimethylpiperazin-1-yl)-1,2-thiazole-4-carboxylate
PubChem CID103381876
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Nameethyl 3-amino-5-(3,3,4-trimethylpiperazin-1-yl)-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1N1CCN(C)C(C)(C)C1
InChIInChI=1S/C13H22N4O2S/c1-5-19-12(18)9-10(14)15-20-11(9)17-7-6-16(4)13(2,3)8-17/h5-8H2,1-4H3,(H2,14,15)
InChIKeyFJFUOULKZSZMRI-UHFFFAOYSA-N
XLogP1.43
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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 5-methyl-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylate
CID 116526878
ethyl 3-amino-5-(2-methyl-1,4-oxazepan-4-yl)-1,2-thiazole-4-carboxylate
CID 103381673
ethyl 3-amino-5-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate
CID 107165741
ethyl 3-amino-5-(2,3-dimethylpiperidin-1-yl)-1,2-thiazole-4-carboxylate
CID 103379602
methyl 3-amino-5-[4-(cyclopropylmethyl)piperazin-1-yl]-1,2-thiazole-4-carboxylate
CID 103380879
3-amino-5-(4-ethylpiperazin-1-yl)-1,2-thiazole-4-carboxamide
CID 103381043
3-amino-5-(2,2,6,6-tetramethylmorpholin-4-yl)-1,2-thiazole-4-carboxamide
CID 103384890
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
3-amino-5-(3,3-dimethylpyrrolidin-1-yl)-N-methyl-1,2-thiazole-4-carboxamide
CID 103383454

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-(3,3,4-trimethylpiperazin-1-yl)-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-5-(3,3,4-trimethylpiperazin-1-yl)-1,2-thiazole-4-carboxylate (CID 103381876) is ethyl 3-amino-5-(3,3,4-trimethylpiperazin-1-yl)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-(3,3,4-trimethylpiperazin-1-yl)-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-5-(3,3,4-trimethylpiperazin-1-yl)-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(N)nsc1N1CCN(C)C(C)(C)C1.
What is the InChIKey of ethyl 3-amino-5-(3,3,4-trimethylpiperazin-1-yl)-1,2-thiazole-4-carboxylate?
The InChIKey is FJFUOULKZSZMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-5-19-12(18)9-10(14)15-20-11(9)17-7-6-16(4)13(2,3)8-17/h5-8H2,1-4H3,(H2,14,15).
What are the key properties of ethyl 3-amino-5-(3,3,4-trimethylpiperazin-1-yl)-1,2-thiazole-4-carboxylate?
ethyl 3-amino-5-(3,3,4-trimethylpiperazin-1-yl)-1,2-thiazole-4-carboxylate has a molecular weight of 298.41 g/mol, XLogP of 1.43, 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-(3,3,4-trimethylpiperazin-1-yl)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 103381876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).