[(3R)-1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone

C23H29NO3S — CID 42210689

IUPAC[(3R)-1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
SMILESCCOc1ccc(CN2CCC[C@@H](C(=O)c3ccc(SC)cc3)C2)cc1CO
InChIInChI=1S/C23H29NO3S/c1-3-27-22-11-6-17(13-20(22)16-25)14-24-12-4-5-19(15-24)23(26)18-7-9-21(28-2)10-8-18/h6-11,13,19,25H,3-5,12,14-16H2,1-2H3/t19-/m1/s1
InChIKeyWQMXFSCHRFGFKO-LJQANCHMSA-N
MW399.56 g/mol
LogP4.39
Rot. Bonds8

About [(3R)-1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone

[(3R)-1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone (PubChem CID 42210689) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is [(3R)-1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[(3R)-1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
PubChem CID42210689
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Name[(3R)-1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
SMILESCCOc1ccc(CN2CCC[C@@H](C(=O)c3ccc(SC)cc3)C2)cc1CO
InChIInChI=1S/C23H29NO3S/c1-3-27-22-11-6-17(13-20(22)16-25)14-24-12-4-5-19(15-24)23(26)18-7-9-21(28-2)10-8-18/h6-11,13,19,25H,3-5,12,14-16H2,1-2H3/t19-/m1/s1
InChIKeyWQMXFSCHRFGFKO-LJQANCHMSA-N
XLogP4.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42216012
(5-chloro-2-methoxyphenyl)-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methanone
CID 45251096
[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42380145
[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42380142
[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42565343
[(3S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42383075
[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 25460275
[(3R)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
CID 26406741
(3-fluoro-4-methoxyphenyl)-[(3R)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]methanone
CID 25376846
(3-chlorophenyl)-[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl]methanone
CID 45240140
N-methyl-2-[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-N-propan-2-ylacetamide
CID 95551255
(4-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone
CID 25455195

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone?
The IUPAC name of [(3R)-1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone (CID 42210689) is [(3R)-1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone.
What is the SMILES notation for [(3R)-1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone?
The canonical SMILES for [(3R)-1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone is CCOc1ccc(CN2CCC[C@@H](C(=O)c3ccc(SC)cc3)C2)cc1CO.
What is the InChIKey of [(3R)-1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone?
The InChIKey is WQMXFSCHRFGFKO-LJQANCHMSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-3-27-22-11-6-17(13-20(22)16-25)14-24-12-4-5-19(15-24)23(26)18-7-9-21(28-2)10-8-18/h6-11,13,19,25H,3-5,12,14-16H2,1-2H3/t19-/m1/s1.
What are the key properties of [(3R)-1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone?
[(3R)-1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone has a molecular weight of 399.56 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 42210689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).