1-(3-anilinopiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone

C18H21N3OS — CID 75384358

IUPAC1-(3-anilinopiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone
SMILESO=C(CSc1ccncc1)N1CCCC(Nc2ccccc2)C1
InChIInChI=1S/C18H21N3OS/c22-18(14-23-17-8-10-19-11-9-17)21-12-4-7-16(13-21)20-15-5-2-1-3-6-15/h1-3,5-6,8-11,16,20H,4,7,12-14H2
InChIKeyQTMIPYQUBUPTOQ-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.28
Rot. Bonds5

About 1-(3-anilinopiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone

1-(3-anilinopiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone (PubChem CID 75384358) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-(3-anilinopiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-(3-anilinopiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone
PubChem CID75384358
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name1-(3-anilinopiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone
SMILESO=C(CSc1ccncc1)N1CCCC(Nc2ccccc2)C1
InChIInChI=1S/C18H21N3OS/c22-18(14-23-17-8-10-19-11-9-17)21-12-4-7-16(13-21)20-15-5-2-1-3-6-15/h1-3,5-6,8-11,16,20H,4,7,12-14H2
InChIKeyQTMIPYQUBUPTOQ-UHFFFAOYSA-N
XLogP3.28
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-3-(4-methoxyanilino)piperidin-1-yl]-2-phenylsulfanylethanone
CID 42101235
1-[(3S)-3-phenylpiperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 95207742
1-[(3S)-3-anilinopiperidin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 97082734
1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone
CID 42892883
1-(3-anilinopiperidin-1-yl)-2-(methylamino)ethanone;hydrochloride
CID 120705047
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 66261905
1-[3-(methylamino)piperidin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 119487428
2-methylsulfanyl-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]ethanone
CID 45190494
1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 129367706
1-[(3S)-3-anilinopiperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 42216952
1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-methylsulfanylethanone
CID 42415603
[(3S)-3-anilinopiperidin-1-yl]-(5-chloro-2-pyridinyl)methanone
CID 97082738

Frequently Asked Questions

What is the IUPAC name of 1-(3-anilinopiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone?
The IUPAC name of 1-(3-anilinopiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone (CID 75384358) is 1-(3-anilinopiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone.
What is the SMILES notation for 1-(3-anilinopiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone?
The canonical SMILES for 1-(3-anilinopiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone is O=C(CSc1ccncc1)N1CCCC(Nc2ccccc2)C1.
What is the InChIKey of 1-(3-anilinopiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone?
The InChIKey is QTMIPYQUBUPTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c22-18(14-23-17-8-10-19-11-9-17)21-12-4-7-16(13-21)20-15-5-2-1-3-6-15/h1-3,5-6,8-11,16,20H,4,7,12-14H2.
What are the key properties of 1-(3-anilinopiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone?
1-(3-anilinopiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone has a molecular weight of 327.45 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-anilinopiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone is sourced from PubChem (CID 75384358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).