[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone

C22H27NO3S — CID 42380145

IUPAC[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)[C@H]2CCCN(Cc3cccc(OCCO)c3)C2)cc1
InChIInChI=1S/C22H27NO3S/c1-27-21-9-7-18(8-10-21)22(25)19-5-3-11-23(16-19)15-17-4-2-6-20(14-17)26-13-12-24/h2,4,6-10,14,19,24H,3,5,11-13,15-16H2,1H3/t19-/m0/s1
InChIKeyZKQZYWGQMZATSG-IBGZPJMESA-N
MW385.53 g/mol
LogP3.87
Rot. Bonds8

About [(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone

[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone (PubChem CID 42380145) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is [(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
PubChem CID42380145
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)[C@H]2CCCN(Cc3cccc(OCCO)c3)C2)cc1
InChIInChI=1S/C22H27NO3S/c1-27-21-9-7-18(8-10-21)22(25)19-5-3-11-23(16-19)15-17-4-2-6-20(14-17)26-13-12-24/h2,4,6-10,14,19,24H,3,5,11-13,15-16H2,1H3/t19-/m0/s1
InChIKeyZKQZYWGQMZATSG-IBGZPJMESA-N
XLogP3.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(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-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone
CID 42095187
[1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 45225604
[(3R)-1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42210689
(3,4-dimethoxyphenyl)-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]methanone
CID 25478429
[(3S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42383075
3-[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]benzoic acid
CID 97197480
1-[[3-(3-methylbutoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 4016440
[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 25460275
[(3S)-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42216012
1-[[3-[[(4-methylsulfanylphenyl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 86900668

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone?
The IUPAC name of [(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone (CID 42380145) is [(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone.
What is the SMILES notation for [(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone?
The canonical SMILES for [(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone is CSc1ccc(C(=O)[C@H]2CCCN(Cc3cccc(OCCO)c3)C2)cc1.
What is the InChIKey of [(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone?
The InChIKey is ZKQZYWGQMZATSG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27NO3S/c1-27-21-9-7-18(8-10-21)22(25)19-5-3-11-23(16-19)15-17-4-2-6-20(14-17)26-13-12-24/h2,4,6-10,14,19,24H,3,5,11-13,15-16H2,1H3/t19-/m0/s1.
What are the key properties of [(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone?
[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone has a molecular weight of 385.53 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 42380145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).