3-ethylsulfanyl-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one

C16H24N2O2S — CID 91775544

IUPAC3-ethylsulfanyl-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
SMILESCCSCCC(=O)N1CCCC(OCc2cccnc2)C1
InChIInChI=1S/C16H24N2O2S/c1-2-21-10-7-16(19)18-9-4-6-15(12-18)20-13-14-5-3-8-17-11-14/h3,5,8,11,15H,2,4,6-7,9-10,12-13H2,1H3
InChIKeyMQNBWXZKFNBAHL-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.73
Rot. Bonds7

About 3-ethylsulfanyl-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one

3-ethylsulfanyl-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one (PubChem CID 91775544) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-ethylsulfanyl-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-ethylsulfanyl-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
PubChem CID91775544
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name3-ethylsulfanyl-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
SMILESCCSCCC(=O)N1CCCC(OCc2cccnc2)C1
InChIInChI=1S/C16H24N2O2S/c1-2-21-10-7-16(19)18-9-4-6-15(12-18)20-13-14-5-3-8-17-11-14/h3,5,8,11,15H,2,4,6-7,9-10,12-13H2,1H3
InChIKeyMQNBWXZKFNBAHL-UHFFFAOYSA-N
XLogP2.73
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylpiperazin-1-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
CID 90648429
2-phenylsulfanyl-1-[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
CID 96580928
2-phenylsulfanyl-1-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
CID 96580927
1-(4-fluorophenyl)-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione
CID 70722359
3-(2-methylimidazol-1-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
CID 70709835
1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 70786893
2-(4-chloro-2-methylphenoxy)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
CID 70786365
[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]-(2-pyrrolidin-1-ylphenyl)methanone
CID 96582328
2-(4-aminopyrazol-1-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
CID 86286203
(5-chloro-2-methylphenyl)-[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 96577943
2-(3-fluorophenoxy)-1-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
CID 97147487
(2-methoxy-4-pyridinyl)-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 70710793

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-ethylsulfanyl-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one (CID 91775544) is 3-ethylsulfanyl-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-ethylsulfanyl-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-ethylsulfanyl-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one is CCSCCC(=O)N1CCCC(OCc2cccnc2)C1.
What is the InChIKey of 3-ethylsulfanyl-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one?
The InChIKey is MQNBWXZKFNBAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-2-21-10-7-16(19)18-9-4-6-15(12-18)20-13-14-5-3-8-17-11-14/h3,5,8,11,15H,2,4,6-7,9-10,12-13H2,1H3.
What are the key properties of 3-ethylsulfanyl-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one?
3-ethylsulfanyl-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one has a molecular weight of 308.45 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 91775544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).