ethyl 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate

C11H18N2O2S — CID 78907467

IUPACethyl 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NCCC(C)C)n1
InChIInChI=1S/C11H18N2O2S/c1-4-15-10(14)9-7-16-11(13-9)12-6-5-8(2)3/h7-8H,4-6H2,1-3H3,(H,12,13)
InChIKeyMOYXHOAZOJNHPO-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.78
Rot. Bonds6

About ethyl 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate

ethyl 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate (PubChem CID 78907467) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is ethyl 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
PubChem CID78907467
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Nameethyl 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NCCC(C)C)n1
InChIInChI=1S/C11H18N2O2S/c1-4-15-10(14)9-7-16-11(13-9)12-6-5-8(2)3/h7-8H,4-6H2,1-3H3,(H,12,13)
InChIKeyMOYXHOAZOJNHPO-UHFFFAOYSA-N
XLogP2.78
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-4-carboxylate
CID 106044654
ethyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate
CID 114136482
ethyl 2-[[3-(methylamino)-3-oxopropyl]amino]-1,3-thiazole-4-carboxylate
CID 80568319
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
CID 40820526
ethyl 2-[(1-propan-2-ylcyclopropyl)methylamino]-1,3-thiazole-4-carboxylate
CID 114114672
ethyl 2-(2-chloropropanoylamino)-1,3-thiazole-4-carboxylate
CID 10515652
ethyl 2-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 106411484
ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]-1,3-thiazole-4-carboxylate
CID 80569352
ethyl 2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 80569631
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
CID 7836114
ethyl 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,3-thiazole-4-carboxylate
CID 80568601
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
CID 8935296

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate (CID 78907467) is ethyl 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NCCC(C)C)n1.
What is the InChIKey of ethyl 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is MOYXHOAZOJNHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-4-15-10(14)9-7-16-11(13-9)12-6-5-8(2)3/h7-8H,4-6H2,1-3H3,(H,12,13).
What are the key properties of ethyl 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate?
ethyl 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 242.34 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 78907467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).