[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate

C17H21N3O3S — CID 9268663

IUPAC[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
SMILESCCN(Cc1ccccc1)C(=O)COC(=O)c1c(C)nsc1NC
InChIInChI=1S/C17H21N3O3S/c1-4-20(10-13-8-6-5-7-9-13)14(21)11-23-17(22)15-12(2)19-24-16(15)18-3/h5-9,18H,4,10-11H2,1-3H3
InChIKeyLVDCDELGEGODHR-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.70
Rot. Bonds7

About [2-[benzyl(ethyl)amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate

[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate (PubChem CID 9268663) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is [2-[benzyl(ethyl)amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
PubChem CID9268663
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
SMILESCCN(Cc1ccccc1)C(=O)COC(=O)c1c(C)nsc1NC
InChIInChI=1S/C17H21N3O3S/c1-4-20(10-13-8-6-5-7-9-13)14(21)11-23-17(22)15-12(2)19-24-16(15)18-3/h5-9,18H,4,10-11H2,1-3H3
InChIKeyLVDCDELGEGODHR-UHFFFAOYSA-N
XLogP2.70
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(ethyl)amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The IUPAC name of [2-[benzyl(ethyl)amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate (CID 9268663) is [2-[benzyl(ethyl)amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for [2-[benzyl(ethyl)amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The canonical SMILES for [2-[benzyl(ethyl)amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate is CCN(Cc1ccccc1)C(=O)COC(=O)c1c(C)nsc1NC.
What is the InChIKey of [2-[benzyl(ethyl)amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The InChIKey is LVDCDELGEGODHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-4-20(10-13-8-6-5-7-9-13)14(21)11-23-17(22)15-12(2)19-24-16(15)18-3/h5-9,18H,4,10-11H2,1-3H3.
What are the key properties of [2-[benzyl(ethyl)amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(ethyl)amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 9268663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).