ethyl 2-[benzyl-[2-(pyrazine-2-carbonyloxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C21H20N4O5S — CID 2367886

IUPACethyl 2-[benzyl-[2-(pyrazine-2-carbonyloxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2cnccn2)nc1C
InChIInChI=1S/C21H20N4O5S/c1-3-29-20(28)18-14(2)24-21(31-18)25(12-15-7-5-4-6-8-15)17(26)13-30-19(27)16-11-22-9-10-23-16/h4-11H,3,12-13H2,1-2H3
InChIKeyITELLTQQKDSBQV-UHFFFAOYSA-N
MW440.48 g/mol
LogP2.81
Rot. Bonds8

About ethyl 2-[benzyl-[2-(pyrazine-2-carbonyloxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[benzyl-[2-(pyrazine-2-carbonyloxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 2367886) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is ethyl 2-[benzyl-[2-(pyrazine-2-carbonyloxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[2-(pyrazine-2-carbonyloxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID2367886
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Nameethyl 2-[benzyl-[2-(pyrazine-2-carbonyloxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2cnccn2)nc1C
InChIInChI=1S/C21H20N4O5S/c1-3-29-20(28)18-14(2)24-21(31-18)25(12-15-7-5-4-6-8-15)17(26)13-30-19(27)16-11-22-9-10-23-16/h4-11H,3,12-13H2,1-2H3
InChIKeyITELLTQQKDSBQV-UHFFFAOYSA-N
XLogP2.81
TPSA111.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-Oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate
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CID 29805365
CID 29805365
Methyl 2-[[2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
CID 172453333
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-methylpyrazine-2-carboxylate
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Ethyl 2-[[2-(4-acetylpiperazin-1-yl)acetyl]-benzylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16257794
2-{6-[(4-Fluoro-benzyl)-methyl-amino]-pyrazin-2-yl}-4-methyl-thiazole-5-carboxylic acid ethyl ester
CID 68487772
[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 2706608
[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 2706609
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl pyrazine-2-carboxylate
CID 7985448
[2-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985533
Ethyl 2-[(4-fluorophenyl)methyl-[2-(2-methylpropanoyloxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 8226455
Ethyl 2-[(4-fluorophenyl)methyl-(2-morpholin-4-ium-4-ylacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 8434452

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[2-(pyrazine-2-carbonyloxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[benzyl-[2-(pyrazine-2-carbonyloxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 2367886) is ethyl 2-[benzyl-[2-(pyrazine-2-carbonyloxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[benzyl-[2-(pyrazine-2-carbonyloxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[benzyl-[2-(pyrazine-2-carbonyloxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2cnccn2)nc1C.
What is the InChIKey of ethyl 2-[benzyl-[2-(pyrazine-2-carbonyloxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is ITELLTQQKDSBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-3-29-20(28)18-14(2)24-21(31-18)25(12-15-7-5-4-6-8-15)17(26)13-30-19(27)16-11-22-9-10-23-16/h4-11H,3,12-13H2,1-2H3.
What are the key properties of ethyl 2-[benzyl-[2-(pyrazine-2-carbonyloxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[benzyl-[2-(pyrazine-2-carbonyloxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 440.48 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[2-(pyrazine-2-carbonyloxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2367886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).