5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one

C17H25N3OS2 — CID 96556681

IUPAC5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one
SMILESO=C(CCCC[C@@H]1CCSS1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H25N3OS2/c21-17(7-2-1-5-15-8-14-22-23-15)20-12-10-19(11-13-20)16-6-3-4-9-18-16/h3-4,6,9,15H,1-2,5,7-8,10-14H2/t15-/m1/s1
InChIKeyCHFPMIRLZCQTTJ-OAHLLOKOSA-N
MW351.54 g/mol
LogP3.44
Rot. Bonds6

About 5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one

5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one (PubChem CID 96556681) has the molecular formula C17H25N3OS2 and a molecular weight of 351.54 g/mol. Its IUPAC name is 5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one.

Molecular Properties

Compound Name5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one
PubChem CID96556681
Molecular FormulaC17H25N3OS2
Molecular Weight351.54 g/mol
Exact Mass351.14
IUPAC Name5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one
SMILESO=C(CCCC[C@@H]1CCSS1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H25N3OS2/c21-17(7-2-1-5-15-8-14-22-23-15)20-12-10-19(11-13-20)16-6-3-4-9-18-16/h3-4,6,9,15H,1-2,5,7-8,10-14H2/t15-/m1/s1
InChIKeyCHFPMIRLZCQTTJ-OAHLLOKOSA-N
XLogP3.44
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 53.44
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-amino-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 22692257
3-(cyclopropylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 60842626
5-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]imidazolidine-2,4-dione
CID 164610328
1-(4-pyridin-2-ylpiperazin-1-yl)-2-(thian-4-yl)ethanone
CID 110854887
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
5-(dithiolan-3-yl)-1-(3-phenylazepan-1-yl)pentan-1-one
CID 121017043
(3aS,7aS)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7974830
3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 111123056
3-(1-acetylpiperidin-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 72912225
1,2-bis(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2813993
1-(4-pyridin-2-ylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 9119477
2-nitro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 108814544

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one?
The IUPAC name of 5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one (CID 96556681) is 5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one.
What is the SMILES notation for 5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one?
The canonical SMILES for 5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one is O=C(CCCC[C@@H]1CCSS1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one?
The InChIKey is CHFPMIRLZCQTTJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25N3OS2/c21-17(7-2-1-5-15-8-14-22-23-15)20-12-10-19(11-13-20)16-6-3-4-9-18-16/h3-4,6,9,15H,1-2,5,7-8,10-14H2/t15-/m1/s1.
What are the key properties of 5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one?
5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one has a molecular weight of 351.54 g/mol, XLogP of 3.44, 6 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-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one is sourced from PubChem (CID 96556681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).