ethyl 1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxylate

C15H21N3O3S — CID 4518220

IUPACethyl 1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2nccc(C)n2)CC1
InChIInChI=1S/C15H21N3O3S/c1-3-21-14(20)12-5-8-18(9-6-12)13(19)10-22-15-16-7-4-11(2)17-15/h4,7,12H,3,5-6,8-10H2,1-2H3
InChIKeyQZIQLGNGXJFFLI-UHFFFAOYSA-N
MW323.42 g/mol
LogP1.68
Rot. Bonds5

About ethyl 1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxylate

ethyl 1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxylate (PubChem CID 4518220) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is ethyl 1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxylate
PubChem CID4518220
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Nameethyl 1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2nccc(C)n2)CC1
InChIInChI=1S/C15H21N3O3S/c1-3-21-14(20)12-5-8-18(9-6-12)13(19)10-22-15-16-7-4-11(2)17-15/h4,7,12H,3,5-6,8-10H2,1-2H3
InChIKeyQZIQLGNGXJFFLI-UHFFFAOYSA-N
XLogP1.68
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxylate (CID 4518220) is ethyl 1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CSc2nccc(C)n2)CC1.
What is the InChIKey of ethyl 1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxylate?
The InChIKey is QZIQLGNGXJFFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-3-21-14(20)12-5-8-18(9-6-12)13(19)10-22-15-16-7-4-11(2)17-15/h4,7,12H,3,5-6,8-10H2,1-2H3.
What are the key properties of ethyl 1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxylate?
ethyl 1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxylate has a molecular weight of 323.42 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 4518220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).