2-methylsulfanyl-1-[(3R)-3-(4-phenoxybenzoyl)piperidin-1-yl]ethanone

C21H23NO3S — CID 42306399

IUPAC2-methylsulfanyl-1-[(3R)-3-(4-phenoxybenzoyl)piperidin-1-yl]ethanone
SMILESCSCC(=O)N1CCC[C@@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C21H23NO3S/c1-26-15-20(23)22-13-5-6-17(14-22)21(24)16-9-11-19(12-10-16)25-18-7-3-2-4-8-18/h2-4,7-12,17H,5-6,13-15H2,1H3/t17-/m1/s1
InChIKeyXELXEVRNRRWOGU-QGZVFWFLSA-N
MW369.49 g/mol
LogP4.26
Rot. Bonds6

About 2-methylsulfanyl-1-[(3R)-3-(4-phenoxybenzoyl)piperidin-1-yl]ethanone

2-methylsulfanyl-1-[(3R)-3-(4-phenoxybenzoyl)piperidin-1-yl]ethanone (PubChem CID 42306399) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-methylsulfanyl-1-[(3R)-3-(4-phenoxybenzoyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methylsulfanyl-1-[(3R)-3-(4-phenoxybenzoyl)piperidin-1-yl]ethanone
PubChem CID42306399
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name2-methylsulfanyl-1-[(3R)-3-(4-phenoxybenzoyl)piperidin-1-yl]ethanone
SMILESCSCC(=O)N1CCC[C@@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C21H23NO3S/c1-26-15-20(23)22-13-5-6-17(14-22)21(24)16-9-11-19(12-10-16)25-18-7-3-2-4-8-18/h2-4,7-12,17H,5-6,13-15H2,1H3/t17-/m1/s1
InChIKeyXELXEVRNRRWOGU-QGZVFWFLSA-N
XLogP4.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-(4-phenoxybenzoyl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 42094086
2-(3,5-dimethylpyrazol-1-yl)-1-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethanone
CID 45218026
(4-phenoxyphenyl)-[1-(pyridine-4-carbonyl)piperidin-3-yl]methanone
CID 45178915
1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 45241198
3-[2-oxo-2-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 45251428
3-methylsulfanyl-1-[(3S)-3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one
CID 42309527
(4-phenoxyphenyl)-[1-(pyridine-3-carbonyl)piperidin-3-yl]methanone
CID 45205792
5,6-dimethyl-3-[(3S)-3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 25455356
[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-(4-phenoxyphenyl)methanone
CID 29185356
[1-(1-ethylpiperidin-4-yl)piperidin-3-yl]-(4-phenoxyphenyl)methanone
CID 45195996
1-(3-benzoylpiperidin-1-yl)-3-methylbutan-1-one
CID 110394462
[(3S)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone
CID 42147812

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1-[(3R)-3-(4-phenoxybenzoyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-methylsulfanyl-1-[(3R)-3-(4-phenoxybenzoyl)piperidin-1-yl]ethanone (CID 42306399) is 2-methylsulfanyl-1-[(3R)-3-(4-phenoxybenzoyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-methylsulfanyl-1-[(3R)-3-(4-phenoxybenzoyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-methylsulfanyl-1-[(3R)-3-(4-phenoxybenzoyl)piperidin-1-yl]ethanone is CSCC(=O)N1CCC[C@@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of 2-methylsulfanyl-1-[(3R)-3-(4-phenoxybenzoyl)piperidin-1-yl]ethanone?
The InChIKey is XELXEVRNRRWOGU-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-26-15-20(23)22-13-5-6-17(14-22)21(24)16-9-11-19(12-10-16)25-18-7-3-2-4-8-18/h2-4,7-12,17H,5-6,13-15H2,1H3/t17-/m1/s1.
What are the key properties of 2-methylsulfanyl-1-[(3R)-3-(4-phenoxybenzoyl)piperidin-1-yl]ethanone?
2-methylsulfanyl-1-[(3R)-3-(4-phenoxybenzoyl)piperidin-1-yl]ethanone has a molecular weight of 369.49 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1-[(3R)-3-(4-phenoxybenzoyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 42306399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).