methyl 2-oxo-3-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate

C16H20N4O5S — CID 3466611

IUPACmethyl 2-oxo-3-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)C1COC(=O)N1C1CCN(C(=O)CSc2ncccn2)CC1
InChIInChI=1S/C16H20N4O5S/c1-24-14(22)12-9-25-16(23)20(12)11-3-7-19(8-4-11)13(21)10-26-15-17-5-2-6-18-15/h2,5-6,11-12H,3-4,7-10H2,1H3
InChIKeyHWLXLKNVHPQBAZ-UHFFFAOYSA-N
MW380.43 g/mol
LogP0.55
Rot. Bonds5

About methyl 2-oxo-3-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate

methyl 2-oxo-3-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate (PubChem CID 3466611) has the molecular formula C16H20N4O5S and a molecular weight of 380.43 g/mol. Its IUPAC name is methyl 2-oxo-3-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-3-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
PubChem CID3466611
Molecular FormulaC16H20N4O5S
Molecular Weight380.43 g/mol
Exact Mass380.12
IUPAC Namemethyl 2-oxo-3-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)C1COC(=O)N1C1CCN(C(=O)CSc2ncccn2)CC1
InChIInChI=1S/C16H20N4O5S/c1-24-14(22)12-9-25-16(23)20(12)11-3-7-19(8-4-11)13(21)10-26-15-17-5-2-6-18-15/h2,5-6,11-12H,3-4,7-10H2,1H3
InChIKeyHWLXLKNVHPQBAZ-UHFFFAOYSA-N
XLogP0.55
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-3-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
The IUPAC name of methyl 2-oxo-3-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate (CID 3466611) is methyl 2-oxo-3-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl 2-oxo-3-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for methyl 2-oxo-3-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate is COC(=O)C1COC(=O)N1C1CCN(C(=O)CSc2ncccn2)CC1.
What is the InChIKey of methyl 2-oxo-3-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
The InChIKey is HWLXLKNVHPQBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5S/c1-24-14(22)12-9-25-16(23)20(12)11-3-7-19(8-4-11)13(21)10-26-15-17-5-2-6-18-15/h2,5-6,11-12H,3-4,7-10H2,1H3.
What are the key properties of methyl 2-oxo-3-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
methyl 2-oxo-3-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate has a molecular weight of 380.43 g/mol, XLogP of 0.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-3-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 3466611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).