[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone

C21H26N2O3S — CID 42591222

IUPAC[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
SMILESCSc1ncccc1C(=O)N1CCC[C@](CO)(CCOc2ccccc2)C1
InChIInChI=1S/C21H26N2O3S/c1-27-19-18(9-5-12-22-19)20(25)23-13-6-10-21(15-23,16-24)11-14-26-17-7-3-2-4-8-17/h2-5,7-9,12,24H,6,10-11,13-16H2,1H3/t21-/m0/s1
InChIKeyMLISQSRVNBXAOE-NRFANRHFSA-N
MW386.52 g/mol
LogP3.49
Rot. Bonds7

About [(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone

[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone (PubChem CID 42591222) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is [(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
PubChem CID42591222
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
SMILESCSc1ncccc1C(=O)N1CCC[C@](CO)(CCOc2ccccc2)C1
InChIInChI=1S/C21H26N2O3S/c1-27-19-18(9-5-12-22-19)20(25)23-13-6-10-21(15-23,16-24)11-14-26-17-7-3-2-4-8-17/h2-5,7-9,12,24H,6,10-11,13-16H2,1H3/t21-/m0/s1
InChIKeyMLISQSRVNBXAOE-NRFANRHFSA-N
XLogP3.49
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone with MolForge

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Related Compounds

methyl 4-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-4-oxobutanoate
CID 26411573
1-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
CID 42565161
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]methanone
CID 45236488
[(3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 42298650
2-[1-(2-chloropyridine-3-carbonyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081518
[(3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol
CID 25479565
2-(3-chlorophenyl)-1-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]ethanone
CID 26407540
[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 97149586
2-(3-methylbutyl)-8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70714987
2-[1-(2-fluorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081498
[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-(4-propylpyrimidin-5-yl)methanone
CID 97120712
2-[(3R)-1-(2-methoxybenzoyl)-3-(phenoxymethyl)piperidin-3-yl]acetamide
CID 124960724

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The IUPAC name of [(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone (CID 42591222) is [(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone.
What is the SMILES notation for [(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The canonical SMILES for [(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone is CSc1ncccc1C(=O)N1CCC[C@](CO)(CCOc2ccccc2)C1.
What is the InChIKey of [(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The InChIKey is MLISQSRVNBXAOE-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-27-19-18(9-5-12-22-19)20(25)23-13-6-10-21(15-23,16-24)11-14-26-17-7-3-2-4-8-17/h2-5,7-9,12,24H,6,10-11,13-16H2,1H3/t21-/m0/s1.
What are the key properties of [(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone has a molecular weight of 386.52 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone is sourced from PubChem (CID 42591222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).