5-(dithiolan-3-yl)-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one

C18H26N2OS2 — CID 102564574

IUPAC5-(dithiolan-3-yl)-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one
SMILESO=C(CCCCC1CCSS1)N1CCCC[C@H]1c1cccnc1
InChIInChI=1S/C18H26N2OS2/c21-18(9-2-1-7-16-10-13-22-23-16)20-12-4-3-8-17(20)15-6-5-11-19-14-15/h5-6,11,14,16-17H,1-4,7-10,12-13H2/t16?,17-/m0/s1
InChIKeyQXDORHPZRXXIRR-DJNXLDHESA-N
MW350.55 g/mol
LogP4.85
Rot. Bonds6

About 5-(dithiolan-3-yl)-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one

5-(dithiolan-3-yl)-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one (PubChem CID 102564574) has the molecular formula C18H26N2OS2 and a molecular weight of 350.55 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one
PubChem CID102564574
Molecular FormulaC18H26N2OS2
Molecular Weight350.55 g/mol
Exact Mass350.15
IUPAC Name5-(dithiolan-3-yl)-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one
SMILESO=C(CCCCC1CCSS1)N1CCCC[C@H]1c1cccnc1
InChIInChI=1S/C18H26N2OS2/c21-18(9-2-1-7-16-10-13-22-23-16)20-12-4-3-8-17(20)15-6-5-11-19-14-15/h5-6,11,14,16-17H,1-4,7-10,12-13H2/t16?,17-/m0/s1
InChIKeyQXDORHPZRXXIRR-DJNXLDHESA-N
XLogP4.85
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.55
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one
CID 3046833
6-amino-1-(2-pyridin-3-ylpyrrolidin-1-yl)hexan-1-one
CID 43579466
4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butanoic acid;hydrochloride
CID 52993705
5-[(3R)-dithiolan-3-yl]-1-(3-pyridin-3-yloxyazetidin-1-yl)pentan-1-one
CID 129417184
2-pyridin-3-ylpiperidine-1-carboxylic acid
CID 67067085
6-hydroxy-1-(2-pyridin-3-ylpyrrolidin-1-yl)octan-1-one
CID 154735172
3-(oxazinan-2-yl)-1-(2-pyridin-3-ylpiperidin-1-yl)propan-1-one
CID 47000546
4-(propan-2-ylamino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one
CID 60850960
2-[6-oxo-6-(2-pyridin-3-ylpiperidin-1-yl)hexyl]-3H-isoindol-1-one
CID 163091613
2-chloro-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethanone
CID 14619396
5-(dithiolan-3-yl)-1-pyrrolidin-1-ylpentan-1-one
CID 18358037
4-hydroxy-1-(2-pyridin-3-ylpyrrolidin-1-yl)pentan-1-one
CID 14233094

Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one?
The IUPAC name of 5-(dithiolan-3-yl)-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one (CID 102564574) is 5-(dithiolan-3-yl)-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one.
What is the SMILES notation for 5-(dithiolan-3-yl)-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one?
The canonical SMILES for 5-(dithiolan-3-yl)-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one is O=C(CCCCC1CCSS1)N1CCCC[C@H]1c1cccnc1.
What is the InChIKey of 5-(dithiolan-3-yl)-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one?
The InChIKey is QXDORHPZRXXIRR-DJNXLDHESA-N. The full InChI is InChI=1S/C18H26N2OS2/c21-18(9-2-1-7-16-10-13-22-23-16)20-12-4-3-8-17(20)15-6-5-11-19-14-15/h5-6,11,14,16-17H,1-4,7-10,12-13H2/t16?,17-/m0/s1.
What are the key properties of 5-(dithiolan-3-yl)-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one?
5-(dithiolan-3-yl)-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one has a molecular weight of 350.55 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one is sourced from PubChem (CID 102564574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).