2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]ethanone

C20H29BrN2O2S — CID 60558281

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]ethanone
SMILESCc1cc(SCC(=O)N2CCC(N3CCOC(C)C3)CC2)c(C)cc1Br
InChIInChI=1S/C20H29BrN2O2S/c1-14-11-19(15(2)10-18(14)21)26-13-20(24)22-6-4-17(5-7-22)23-8-9-25-16(3)12-23/h10-11,16-17H,4-9,12-13H2,1-3H3
InChIKeyPZGLEGYCHKCHJF-UHFFFAOYSA-N
MW441.44 g/mol
LogP3.87
Rot. Bonds4

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]ethanone

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]ethanone (PubChem CID 60558281) has the molecular formula C20H29BrN2O2S and a molecular weight of 441.44 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]ethanone
PubChem CID60558281
Molecular FormulaC20H29BrN2O2S
Molecular Weight441.44 g/mol
Exact Mass440.11
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]ethanone
SMILESCc1cc(SCC(=O)N2CCC(N3CCOC(C)C3)CC2)c(C)cc1Br
InChIInChI=1S/C20H29BrN2O2S/c1-14-11-19(15(2)10-18(14)21)26-13-20(24)22-6-4-17(5-7-22)23-8-9-25-16(3)12-23/h10-11,16-17H,4-9,12-13H2,1-3H3
InChIKeyPZGLEGYCHKCHJF-UHFFFAOYSA-N
XLogP3.87
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]ethanone (CID 60558281) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]ethanone is Cc1cc(SCC(=O)N2CCC(N3CCOC(C)C3)CC2)c(C)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]ethanone?
The InChIKey is PZGLEGYCHKCHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2O2S/c1-14-11-19(15(2)10-18(14)21)26-13-20(24)22-6-4-17(5-7-22)23-8-9-25-16(3)12-23/h10-11,16-17H,4-9,12-13H2,1-3H3.
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]ethanone?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]ethanone has a molecular weight of 441.44 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 60558281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).