1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-2-phenylsulfanylethanone

C22H27NO3S — CID 25452779

IUPAC1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-2-phenylsulfanylethanone
SMILESO=C(CSc1ccccc1)N1CCC(CO)(CCOc2ccccc2)CC1
InChIInChI=1S/C22H27NO3S/c24-18-22(13-16-26-19-7-3-1-4-8-19)11-14-23(15-12-22)21(25)17-27-20-9-5-2-6-10-20/h1-10,24H,11-18H2
InChIKeyFGYBLMRMLRGDIO-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.85
Rot. Bonds8

About 1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-2-phenylsulfanylethanone

1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-2-phenylsulfanylethanone (PubChem CID 25452779) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-2-phenylsulfanylethanone
PubChem CID25452779
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-2-phenylsulfanylethanone
SMILESO=C(CSc1ccccc1)N1CCC(CO)(CCOc2ccccc2)CC1
InChIInChI=1S/C22H27NO3S/c24-18-22(13-16-26-19-7-3-1-4-8-19)11-14-23(15-12-22)21(25)17-27-20-9-5-2-6-10-20/h1-10,24H,11-18H2
InChIKeyFGYBLMRMLRGDIO-UHFFFAOYSA-N
XLogP3.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 39073681
[4-(2-phenoxyethyl)-1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]methanol
CID 42566482
[4-(2-phenoxyethyl)-1-(2-phenylethyl)piperidin-4-yl]methanol
CID 126461306
N-(2,4-dimethylphenyl)-4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidine-1-carboxamide
CID 42210994
1-(6-azaspiro[2.5]octan-6-yl)-2-phenoxyethanone
CID 97399323
1-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
CID 42565161
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
methyl 4-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-4-oxobutanoate
CID 26411573
1-(4,4-dimethoxypiperidin-1-yl)-4-phenoxybutan-1-one
CID 84579262
1-[4-methyl-4-(methylamino)piperidin-1-yl]-3-phenoxypropan-1-one
CID 115304623
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
[1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol
CID 42511894

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-2-phenylsulfanylethanone (CID 25452779) is 1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-2-phenylsulfanylethanone is O=C(CSc1ccccc1)N1CCC(CO)(CCOc2ccccc2)CC1.
What is the InChIKey of 1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-2-phenylsulfanylethanone?
The InChIKey is FGYBLMRMLRGDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S/c24-18-22(13-16-26-19-7-3-1-4-8-19)11-14-23(15-12-22)21(25)17-27-20-9-5-2-6-10-20/h1-10,24H,11-18H2.
What are the key properties of 1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-2-phenylsulfanylethanone?
1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-2-phenylsulfanylethanone has a molecular weight of 385.53 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 25452779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).