ethyl 3-amino-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carboxylate

C13H21N3O3S — CID 103379749

IUPACethyl 3-amino-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1N(C)CC1CCCCO1
InChIInChI=1S/C13H21N3O3S/c1-3-18-13(17)10-11(14)15-20-12(10)16(2)8-9-6-4-5-7-19-9/h9H,3-8H2,1-2H3,(H2,14,15)
InChIKeyQNXRZCGBAMWXOC-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.91
Rot. Bonds5

About ethyl 3-amino-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carboxylate

ethyl 3-amino-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carboxylate (PubChem CID 103379749) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is ethyl 3-amino-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carboxylate
PubChem CID103379749
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Nameethyl 3-amino-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1N(C)CC1CCCCO1
InChIInChI=1S/C13H21N3O3S/c1-3-18-13(17)10-11(14)15-20-12(10)16(2)8-9-6-4-5-7-19-9/h9H,3-8H2,1-2H3,(H2,14,15)
InChIKeyQNXRZCGBAMWXOC-UHFFFAOYSA-N
XLogP1.91
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-N-methyl-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carboxamide
CID 103379754
ethyl 3-amino-5-[cyclohexylmethyl(methyl)amino]-1,2-thiazole-4-carboxylate
CID 103380786
3-amino-5-[methyl(oxolan-2-ylmethyl)amino]-N-propan-2-yl-1,2-thiazole-4-carboxamide
CID 103380335
5-N,4-dimethyl-5-N-(oxan-2-ylmethyl)-1,2-thiazole-3,5-diamine
CID 103360754
4-methoxy-5-N-methyl-5-N-(oxolan-2-ylmethyl)-1,2-thiazole-3,5-diamine
CID 103380334
ethyl 3-amino-5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-1,2-thiazole-4-carboxylate
CID 103384742
3-amino-N,N-dimethyl-5-[methyl(oxolan-2-ylmethyl)amino]-1,2-thiazole-4-sulfonamide
CID 103361342
methyl 3-amino-5-[cyclopropylmethyl(methyl)amino]-1,2-thiazole-4-carboxylate
CID 103379639
ethyl 3-amino-5-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1,2-thiazole-4-carboxylate
CID 103380609
3-amino-5-[cyclopentylmethyl(methyl)amino]-N-propan-2-yl-1,2-thiazole-4-carboxamide
CID 103381902
3-chloro-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carbonitrile
CID 47357922
ethyl 3-amino-5-[3-(dimethylamino)propyl-ethylamino]-1,2-thiazole-4-carboxylate
CID 103384853

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carboxylate (CID 103379749) is ethyl 3-amino-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(N)nsc1N(C)CC1CCCCO1.
What is the InChIKey of ethyl 3-amino-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carboxylate?
The InChIKey is QNXRZCGBAMWXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-3-18-13(17)10-11(14)15-20-12(10)16(2)8-9-6-4-5-7-19-9/h9H,3-8H2,1-2H3,(H2,14,15).
What are the key properties of ethyl 3-amino-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carboxylate?
ethyl 3-amino-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carboxylate has a molecular weight of 299.40 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 103379749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).