[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

C19H26BrNO3S — CID 2350585

IUPAC[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCC(=O)N2[C@@H](C)CCC[C@@H]2C)c(C)cc1Br
InChIInChI=1S/C19H26BrNO3S/c1-12-9-17(13(2)8-16(12)20)25-11-19(23)24-10-18(22)21-14(3)6-5-7-15(21)4/h8-9,14-15H,5-7,10-11H2,1-4H3/t14-,15-/m0/s1
InChIKeyDJERNSPBMXFKDF-GJZGRUSLSA-N
MW428.39 g/mol
LogP4.49
Rot. Bonds5

About [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (PubChem CID 2350585) has the molecular formula C19H26BrNO3S and a molecular weight of 428.39 g/mol. Its IUPAC name is [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
PubChem CID2350585
Molecular FormulaC19H26BrNO3S
Molecular Weight428.39 g/mol
Exact Mass427.08
IUPAC Name[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCC(=O)N2[C@@H](C)CCC[C@@H]2C)c(C)cc1Br
InChIInChI=1S/C19H26BrNO3S/c1-12-9-17(13(2)8-16(12)20)25-11-19(23)24-10-18(22)21-14(3)6-5-7-15(21)4/h8-9,14-15H,5-7,10-11H2,1-4H3/t14-,15-/m0/s1
InChIKeyDJERNSPBMXFKDF-GJZGRUSLSA-N
XLogP4.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (CID 2350585) is [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is Cc1cc(SCC(=O)OCC(=O)N2[C@@H](C)CCC[C@@H]2C)c(C)cc1Br.
What is the InChIKey of [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is DJERNSPBMXFKDF-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H26BrNO3S/c1-12-9-17(13(2)8-16(12)20)25-11-19(23)24-10-18(22)21-14(3)6-5-7-15(21)4/h8-9,14-15H,5-7,10-11H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 428.39 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 2350585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).