2-phenylsulfanyl-1-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone

C19H22N2O2S — CID 96580927

IUPAC2-phenylsulfanyl-1-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
SMILESO=C(CSc1ccccc1)N1CCC[C@H](OCc2cccnc2)C1
InChIInChI=1S/C19H22N2O2S/c22-19(15-24-18-8-2-1-3-9-18)21-11-5-7-17(13-21)23-14-16-6-4-10-20-12-16/h1-4,6,8-10,12,17H,5,7,11,13-15H2/t17-/m0/s1
InChIKeyRLBHMCXUUQQQEC-KRWDZBQOSA-N
MW342.46 g/mol
LogP3.38
Rot. Bonds6

About 2-phenylsulfanyl-1-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone

2-phenylsulfanyl-1-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone (PubChem CID 96580927) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 2-phenylsulfanyl-1-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-phenylsulfanyl-1-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
PubChem CID96580927
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name2-phenylsulfanyl-1-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
SMILESO=C(CSc1ccccc1)N1CCC[C@H](OCc2cccnc2)C1
InChIInChI=1S/C19H22N2O2S/c22-19(15-24-18-8-2-1-3-9-18)21-11-5-7-17(13-21)23-14-16-6-4-10-20-12-16/h1-4,6,8-10,12,17H,5,7,11,13-15H2/t17-/m0/s1
InChIKeyRLBHMCXUUQQQEC-KRWDZBQOSA-N
XLogP3.38
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenylsulfanyl-1-[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
CID 96580928
3-ethylsulfanyl-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
CID 91775544
[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]-(2-pyrrolidin-1-ylphenyl)methanone
CID 96582328
1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 70786893
3-(4-methylpiperazin-1-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
CID 90648429
1-(4-fluorophenyl)-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione
CID 70722359
2-phenylsulfanyl-1-(3-propoxypiperidin-1-yl)ethanone
CID 91786439
2-(4-aminopyrazol-1-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
CID 86286203
(2-morpholin-4-ylphenyl)-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 131916218
2-(3-fluorophenoxy)-1-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
CID 97147487
3-(2-methylimidazol-1-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
CID 70709835
2,1-benzoxazol-3-yl-[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 95207327

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-1-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone?
The IUPAC name of 2-phenylsulfanyl-1-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone (CID 96580927) is 2-phenylsulfanyl-1-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-phenylsulfanyl-1-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone?
The canonical SMILES for 2-phenylsulfanyl-1-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone is O=C(CSc1ccccc1)N1CCC[C@H](OCc2cccnc2)C1.
What is the InChIKey of 2-phenylsulfanyl-1-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone?
The InChIKey is RLBHMCXUUQQQEC-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N2O2S/c22-19(15-24-18-8-2-1-3-9-18)21-11-5-7-17(13-21)23-14-16-6-4-10-20-12-16/h1-4,6,8-10,12,17H,5,7,11,13-15H2/t17-/m0/s1.
What are the key properties of 2-phenylsulfanyl-1-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone?
2-phenylsulfanyl-1-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone has a molecular weight of 342.46 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-1-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone is sourced from PubChem (CID 96580927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).