ethyl 2-[benzyl-[2-(1-methylpyrazole-4-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C21H22N4O5S — CID 16575750

IUPACethyl 2-[benzyl-[2-(1-methylpyrazole-4-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2cnn(C)c2)nc1C
InChIInChI=1S/C21H22N4O5S/c1-4-29-20(28)18-14(2)23-21(31-18)25(11-15-8-6-5-7-9-15)17(26)13-30-19(27)16-10-22-24(3)12-16/h5-10,12H,4,11,13H2,1-3H3
InChIKeyUUASXACCUMDXCE-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.75
Rot. Bonds8

About ethyl 2-[benzyl-[2-(1-methylpyrazole-4-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[benzyl-[2-(1-methylpyrazole-4-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 16575750) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is ethyl 2-[benzyl-[2-(1-methylpyrazole-4-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[2-(1-methylpyrazole-4-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID16575750
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Nameethyl 2-[benzyl-[2-(1-methylpyrazole-4-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2cnn(C)c2)nc1C
InChIInChI=1S/C21H22N4O5S/c1-4-29-20(28)18-14(2)23-21(31-18)25(11-15-8-6-5-7-9-15)17(26)13-30-19(27)16-10-22-24(3)12-16/h5-10,12H,4,11,13H2,1-3H3
InChIKeyUUASXACCUMDXCE-UHFFFAOYSA-N
XLogP2.75
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[2-(1-methylpyrazole-4-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[benzyl-[2-(1-methylpyrazole-4-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 16575750) is ethyl 2-[benzyl-[2-(1-methylpyrazole-4-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[benzyl-[2-(1-methylpyrazole-4-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[benzyl-[2-(1-methylpyrazole-4-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2cnn(C)c2)nc1C.
What is the InChIKey of ethyl 2-[benzyl-[2-(1-methylpyrazole-4-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is UUASXACCUMDXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-4-29-20(28)18-14(2)23-21(31-18)25(11-15-8-6-5-7-9-15)17(26)13-30-19(27)16-10-22-24(3)12-16/h5-10,12H,4,11,13H2,1-3H3.
What are the key properties of ethyl 2-[benzyl-[2-(1-methylpyrazole-4-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[benzyl-[2-(1-methylpyrazole-4-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 442.50 g/mol, XLogP of 2.75, 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-(1-methylpyrazole-4-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 16575750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).