1-(4-cyclohexylpiperazin-1-yl)-5-(dithiolan-3-yl)pentan-1-one

C18H32N2OS2 — CID 71601214

IUPAC1-(4-cyclohexylpiperazin-1-yl)-5-(dithiolan-3-yl)pentan-1-one
SMILESO=C(CCCCC1CCSS1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C18H32N2OS2/c21-18(9-5-4-8-17-10-15-22-23-17)20-13-11-19(12-14-20)16-6-2-1-3-7-16/h16-17H,1-15H2
InChIKeyYKLGCRZPIHRZHR-UHFFFAOYSA-N
MW356.60 g/mol
LogP4.18
Rot. Bonds6

About 1-(4-cyclohexylpiperazin-1-yl)-5-(dithiolan-3-yl)pentan-1-one

1-(4-cyclohexylpiperazin-1-yl)-5-(dithiolan-3-yl)pentan-1-one (PubChem CID 71601214) has the molecular formula C18H32N2OS2 and a molecular weight of 356.60 g/mol. Its IUPAC name is 1-(4-cyclohexylpiperazin-1-yl)-5-(dithiolan-3-yl)pentan-1-one.

Molecular Properties

Compound Name1-(4-cyclohexylpiperazin-1-yl)-5-(dithiolan-3-yl)pentan-1-one
PubChem CID71601214
Molecular FormulaC18H32N2OS2
Molecular Weight356.60 g/mol
Exact Mass356.20
IUPAC Name1-(4-cyclohexylpiperazin-1-yl)-5-(dithiolan-3-yl)pentan-1-one
SMILESO=C(CCCCC1CCSS1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C18H32N2OS2/c21-18(9-5-4-8-17-10-15-22-23-17)20-13-11-19(12-14-20)16-6-2-1-3-7-16/h16-17H,1-15H2
InChIKeyYKLGCRZPIHRZHR-UHFFFAOYSA-N
XLogP4.18
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.60
LogP ≤ 54.18
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylpiperazin-1-yl)-5-(dithiolan-3-yl)pentan-1-one?
The IUPAC name of 1-(4-cyclohexylpiperazin-1-yl)-5-(dithiolan-3-yl)pentan-1-one (CID 71601214) is 1-(4-cyclohexylpiperazin-1-yl)-5-(dithiolan-3-yl)pentan-1-one.
What is the SMILES notation for 1-(4-cyclohexylpiperazin-1-yl)-5-(dithiolan-3-yl)pentan-1-one?
The canonical SMILES for 1-(4-cyclohexylpiperazin-1-yl)-5-(dithiolan-3-yl)pentan-1-one is O=C(CCCCC1CCSS1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of 1-(4-cyclohexylpiperazin-1-yl)-5-(dithiolan-3-yl)pentan-1-one?
The InChIKey is YKLGCRZPIHRZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2OS2/c21-18(9-5-4-8-17-10-15-22-23-17)20-13-11-19(12-14-20)16-6-2-1-3-7-16/h16-17H,1-15H2.
What are the key properties of 1-(4-cyclohexylpiperazin-1-yl)-5-(dithiolan-3-yl)pentan-1-one?
1-(4-cyclohexylpiperazin-1-yl)-5-(dithiolan-3-yl)pentan-1-one has a molecular weight of 356.60 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylpiperazin-1-yl)-5-(dithiolan-3-yl)pentan-1-one is sourced from PubChem (CID 71601214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).