5-[(3R)-dithiolan-3-yl]-1-(3-pyridin-3-yloxyazetidin-1-yl)pentan-1-one

C16H22N2O2S2 — CID 129417184

IUPAC5-[(3R)-dithiolan-3-yl]-1-(3-pyridin-3-yloxyazetidin-1-yl)pentan-1-one
SMILESO=C(CCCC[C@@H]1CCSS1)N1CC(Oc2cccnc2)C1
InChIInChI=1S/C16H22N2O2S2/c19-16(6-2-1-5-15-7-9-21-22-15)18-11-14(12-18)20-13-4-3-8-17-10-13/h3-4,8,10,14-15H,1-2,5-7,9,11-12H2/t15-/m1/s1
InChIKeyLWAMRBZMJWWUNX-OAHLLOKOSA-N
MW338.50 g/mol
LogP3.39
Rot. Bonds7

About 5-[(3R)-dithiolan-3-yl]-1-(3-pyridin-3-yloxyazetidin-1-yl)pentan-1-one

5-[(3R)-dithiolan-3-yl]-1-(3-pyridin-3-yloxyazetidin-1-yl)pentan-1-one (PubChem CID 129417184) has the molecular formula C16H22N2O2S2 and a molecular weight of 338.50 g/mol. Its IUPAC name is 5-[(3R)-dithiolan-3-yl]-1-(3-pyridin-3-yloxyazetidin-1-yl)pentan-1-one.

Molecular Properties

Compound Name5-[(3R)-dithiolan-3-yl]-1-(3-pyridin-3-yloxyazetidin-1-yl)pentan-1-one
PubChem CID129417184
Molecular FormulaC16H22N2O2S2
Molecular Weight338.50 g/mol
Exact Mass338.11
IUPAC Name5-[(3R)-dithiolan-3-yl]-1-(3-pyridin-3-yloxyazetidin-1-yl)pentan-1-one
SMILESO=C(CCCC[C@@H]1CCSS1)N1CC(Oc2cccnc2)C1
InChIInChI=1S/C16H22N2O2S2/c19-16(6-2-1-5-15-7-9-21-22-15)18-11-14(12-18)20-13-4-3-8-17-10-13/h3-4,8,10,14-15H,1-2,5-7,9,11-12H2/t15-/m1/s1
InChIKeyLWAMRBZMJWWUNX-OAHLLOKOSA-N
XLogP3.39
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-bromo-1-(3-pyridin-3-yloxyazetidin-1-yl)butan-1-one
CID 110208407
5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-4-yloxypiperidin-1-yl)pentan-1-one
CID 124759999
5-(dithiolan-3-yl)-1-[3-(isoquinolin-5-ylamino)piperidin-1-yl]pentan-1-one
CID 138707854
5-(dithiolan-3-yl)-1-pyrrolidin-1-ylpentan-1-one
CID 18358037
4-phenyl-1-(4-pyridin-3-yloxypiperidin-1-yl)butan-1-one
CID 71801294
5-(dithiolan-3-yl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pentan-1-one
CID 56551585
1-(4-benzylpiperazin-1-yl)-5-[(3R)-dithiolan-3-yl]pentan-1-one
CID 96558420
5-(dithiolan-3-yl)-N-(5-pyridin-3-yl-1H-pyrazol-3-yl)pentanamide
CID 166403475
1-(3-pyridin-3-yloxypyrrolidin-1-yl)ethanone
CID 59581393
5-[(3S)-dithiolan-3-yl]-1-(1,4,7,10-tetrazacyclododec-1-yl)pentan-1-one
CID 76901582
2-oxo-2-(3-pyridin-3-yloxypyrrolidin-1-yl)acetamide
CID 175996540
pyridin-4-yl-(3-pyridin-3-yloxypyrrolidin-1-yl)methanone
CID 110876433

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-dithiolan-3-yl]-1-(3-pyridin-3-yloxyazetidin-1-yl)pentan-1-one?
The IUPAC name of 5-[(3R)-dithiolan-3-yl]-1-(3-pyridin-3-yloxyazetidin-1-yl)pentan-1-one (CID 129417184) is 5-[(3R)-dithiolan-3-yl]-1-(3-pyridin-3-yloxyazetidin-1-yl)pentan-1-one.
What is the SMILES notation for 5-[(3R)-dithiolan-3-yl]-1-(3-pyridin-3-yloxyazetidin-1-yl)pentan-1-one?
The canonical SMILES for 5-[(3R)-dithiolan-3-yl]-1-(3-pyridin-3-yloxyazetidin-1-yl)pentan-1-one is O=C(CCCC[C@@H]1CCSS1)N1CC(Oc2cccnc2)C1.
What is the InChIKey of 5-[(3R)-dithiolan-3-yl]-1-(3-pyridin-3-yloxyazetidin-1-yl)pentan-1-one?
The InChIKey is LWAMRBZMJWWUNX-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H22N2O2S2/c19-16(6-2-1-5-15-7-9-21-22-15)18-11-14(12-18)20-13-4-3-8-17-10-13/h3-4,8,10,14-15H,1-2,5-7,9,11-12H2/t15-/m1/s1.
What are the key properties of 5-[(3R)-dithiolan-3-yl]-1-(3-pyridin-3-yloxyazetidin-1-yl)pentan-1-one?
5-[(3R)-dithiolan-3-yl]-1-(3-pyridin-3-yloxyazetidin-1-yl)pentan-1-one has a molecular weight of 338.50 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-dithiolan-3-yl]-1-(3-pyridin-3-yloxyazetidin-1-yl)pentan-1-one is sourced from PubChem (CID 129417184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).