6-(dithiolan-3-yl)-1-[1-[5-(dithiolan-3-yl)pentanoyl]piperidin-2-yl]hexan-2-one

C22H37NO2S4 — CID 58475214

IUPAC6-(dithiolan-3-yl)-1-[1-[5-(dithiolan-3-yl)pentanoyl]piperidin-2-yl]hexan-2-one
SMILESO=C(CCCCC1CCSS1)CC1CCCCN1C(=O)CCCCC1CCSS1
InChIInChI=1S/C22H37NO2S4/c24-19(8-1-2-9-20-12-15-26-28-20)17-18-7-5-6-14-23(18)22(25)11-4-3-10-21-13-16-27-29-21/h18,20-21H,1-17H2
InChIKeyUULXZSLVAZXBFZ-UHFFFAOYSA-N
MW475.81 g/mol
LogP6.75
Rot. Bonds12

About 6-(dithiolan-3-yl)-1-[1-[5-(dithiolan-3-yl)pentanoyl]piperidin-2-yl]hexan-2-one

6-(dithiolan-3-yl)-1-[1-[5-(dithiolan-3-yl)pentanoyl]piperidin-2-yl]hexan-2-one (PubChem CID 58475214) has the molecular formula C22H37NO2S4 and a molecular weight of 475.81 g/mol. Its IUPAC name is 6-(dithiolan-3-yl)-1-[1-[5-(dithiolan-3-yl)pentanoyl]piperidin-2-yl]hexan-2-one.

Molecular Properties

Compound Name6-(dithiolan-3-yl)-1-[1-[5-(dithiolan-3-yl)pentanoyl]piperidin-2-yl]hexan-2-one
PubChem CID58475214
Molecular FormulaC22H37NO2S4
Molecular Weight475.81 g/mol
Exact Mass475.17
IUPAC Name6-(dithiolan-3-yl)-1-[1-[5-(dithiolan-3-yl)pentanoyl]piperidin-2-yl]hexan-2-one
SMILESO=C(CCCCC1CCSS1)CC1CCCCN1C(=O)CCCCC1CCSS1
InChIInChI=1S/C22H37NO2S4/c24-19(8-1-2-9-20-12-15-26-28-20)17-18-7-5-6-14-23(18)22(25)11-4-3-10-21-13-16-27-29-21/h18,20-21H,1-17H2
InChIKeyUULXZSLVAZXBFZ-UHFFFAOYSA-N
XLogP6.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.81
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-(dithiolan-3-yl)-1-pyrrolidin-1-ylpentan-1-one
CID 18358037
5-(dithiolan-3-yl)-1-[2-(2-hydroxyacetyl)pyrrolidin-1-yl]pentan-1-one
CID 58475216
5-(dithiolan-3-yl)-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one
CID 102564574
1-[(2R,6R)-2,6-dimethylazepan-1-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one
CID 99811073
5-[(3R)-dithiolan-3-yl]-1-(4-iodopiperidin-1-yl)pentan-1-one
CID 147852095
5-(dithiolan-3-yl)-1-(1,4,7-triazacyclododec-1-yl)pentan-1-one
CID 157423198
5-(dithiolan-3-yl)-1-(3-phenylazepan-1-yl)pentan-1-one
CID 121017043
1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-5-(dithiolan-3-yl)pentan-1-one
CID 154808903
5-(dithiolan-3-yl)pentanoic acid;hydrochloride
CID 87930761
[12-(dithiolan-3-yl)-8-oxododecyl] acetate
CID 58537672
potassium;5-(dithiolan-3-yl)pentanoic acid;hydride
CID 174478927
5-(dithiolan-3-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-one
CID 78870078

Frequently Asked Questions

What is the IUPAC name of 6-(dithiolan-3-yl)-1-[1-[5-(dithiolan-3-yl)pentanoyl]piperidin-2-yl]hexan-2-one?
The IUPAC name of 6-(dithiolan-3-yl)-1-[1-[5-(dithiolan-3-yl)pentanoyl]piperidin-2-yl]hexan-2-one (CID 58475214) is 6-(dithiolan-3-yl)-1-[1-[5-(dithiolan-3-yl)pentanoyl]piperidin-2-yl]hexan-2-one.
What is the SMILES notation for 6-(dithiolan-3-yl)-1-[1-[5-(dithiolan-3-yl)pentanoyl]piperidin-2-yl]hexan-2-one?
The canonical SMILES for 6-(dithiolan-3-yl)-1-[1-[5-(dithiolan-3-yl)pentanoyl]piperidin-2-yl]hexan-2-one is O=C(CCCCC1CCSS1)CC1CCCCN1C(=O)CCCCC1CCSS1.
What is the InChIKey of 6-(dithiolan-3-yl)-1-[1-[5-(dithiolan-3-yl)pentanoyl]piperidin-2-yl]hexan-2-one?
The InChIKey is UULXZSLVAZXBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO2S4/c24-19(8-1-2-9-20-12-15-26-28-20)17-18-7-5-6-14-23(18)22(25)11-4-3-10-21-13-16-27-29-21/h18,20-21H,1-17H2.
What are the key properties of 6-(dithiolan-3-yl)-1-[1-[5-(dithiolan-3-yl)pentanoyl]piperidin-2-yl]hexan-2-one?
6-(dithiolan-3-yl)-1-[1-[5-(dithiolan-3-yl)pentanoyl]piperidin-2-yl]hexan-2-one has a molecular weight of 475.81 g/mol, XLogP of 6.75, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dithiolan-3-yl)-1-[1-[5-(dithiolan-3-yl)pentanoyl]piperidin-2-yl]hexan-2-one is sourced from PubChem (CID 58475214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).