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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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).