ethyl 3-[methyl-(2-pyrimidin-2-ylsulfanyl-1,3-oxazole-4-carbonyl)amino]propanoate

C14H16N4O4S — CID 126839249

IUPACethyl 3-[methyl-(2-pyrimidin-2-ylsulfanyl-1,3-oxazole-4-carbonyl)amino]propanoate
SMILESCCOC(=O)CCN(C)C(=O)c1coc(Sc2ncccn2)n1
InChIInChI=1S/C14H16N4O4S/c1-3-21-11(19)5-8-18(2)12(20)10-9-22-14(17-10)23-13-15-6-4-7-16-13/h4,6-7,9H,3,5,8H2,1-2H3
InChIKeyXGMAERSZRXUOAY-UHFFFAOYSA-N
MW336.37 g/mol
LogP1.64
Rot. Bonds7

About ethyl 3-[methyl-(2-pyrimidin-2-ylsulfanyl-1,3-oxazole-4-carbonyl)amino]propanoate

ethyl 3-[methyl-(2-pyrimidin-2-ylsulfanyl-1,3-oxazole-4-carbonyl)amino]propanoate (PubChem CID 126839249) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is ethyl 3-[methyl-(2-pyrimidin-2-ylsulfanyl-1,3-oxazole-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[methyl-(2-pyrimidin-2-ylsulfanyl-1,3-oxazole-4-carbonyl)amino]propanoate
PubChem CID126839249
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Nameethyl 3-[methyl-(2-pyrimidin-2-ylsulfanyl-1,3-oxazole-4-carbonyl)amino]propanoate
SMILESCCOC(=O)CCN(C)C(=O)c1coc(Sc2ncccn2)n1
InChIInChI=1S/C14H16N4O4S/c1-3-21-11(19)5-8-18(2)12(20)10-9-22-14(17-10)23-13-15-6-4-7-16-13/h4,6-7,9H,3,5,8H2,1-2H3
InChIKeyXGMAERSZRXUOAY-UHFFFAOYSA-N
XLogP1.64
TPSA98.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[methyl-(2-pyrimidin-2-ylsulfanyl-1,3-oxazole-4-carbonyl)amino]propanoate?
The IUPAC name of ethyl 3-[methyl-(2-pyrimidin-2-ylsulfanyl-1,3-oxazole-4-carbonyl)amino]propanoate (CID 126839249) is ethyl 3-[methyl-(2-pyrimidin-2-ylsulfanyl-1,3-oxazole-4-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[methyl-(2-pyrimidin-2-ylsulfanyl-1,3-oxazole-4-carbonyl)amino]propanoate?
The canonical SMILES for ethyl 3-[methyl-(2-pyrimidin-2-ylsulfanyl-1,3-oxazole-4-carbonyl)amino]propanoate is CCOC(=O)CCN(C)C(=O)c1coc(Sc2ncccn2)n1.
What is the InChIKey of ethyl 3-[methyl-(2-pyrimidin-2-ylsulfanyl-1,3-oxazole-4-carbonyl)amino]propanoate?
The InChIKey is XGMAERSZRXUOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S/c1-3-21-11(19)5-8-18(2)12(20)10-9-22-14(17-10)23-13-15-6-4-7-16-13/h4,6-7,9H,3,5,8H2,1-2H3.
What are the key properties of ethyl 3-[methyl-(2-pyrimidin-2-ylsulfanyl-1,3-oxazole-4-carbonyl)amino]propanoate?
ethyl 3-[methyl-(2-pyrimidin-2-ylsulfanyl-1,3-oxazole-4-carbonyl)amino]propanoate has a molecular weight of 336.37 g/mol, XLogP of 1.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[methyl-(2-pyrimidin-2-ylsulfanyl-1,3-oxazole-4-carbonyl)amino]propanoate is sourced from PubChem (CID 126839249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).