1-(4-acetylpiperazin-1-yl)-5-[(3R)-dithiolan-3-yl]pentan-1-one

C14H24N2O2S2 — CID 46194907

IUPAC1-(4-acetylpiperazin-1-yl)-5-[(3R)-dithiolan-3-yl]pentan-1-one
SMILESCC(=O)N1CCN(C(=O)CCCC[C@@H]2CCSS2)CC1
InChIInChI=1S/C14H24N2O2S2/c1-12(17)15-7-9-16(10-8-15)14(18)5-3-2-4-13-6-11-19-20-13/h13H,2-11H2,1H3/t13-/m1/s1
InChIKeyIFMJEAVFTGSMAD-CYBMUJFWSA-N
MW316.49 g/mol
LogP2.39
Rot. Bonds5

About 1-(4-acetylpiperazin-1-yl)-5-[(3R)-dithiolan-3-yl]pentan-1-one

1-(4-acetylpiperazin-1-yl)-5-[(3R)-dithiolan-3-yl]pentan-1-one (PubChem CID 46194907) has the molecular formula C14H24N2O2S2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-5-[(3R)-dithiolan-3-yl]pentan-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-5-[(3R)-dithiolan-3-yl]pentan-1-one
PubChem CID46194907
Molecular FormulaC14H24N2O2S2
Molecular Weight316.49 g/mol
Exact Mass316.13
IUPAC Name1-(4-acetylpiperazin-1-yl)-5-[(3R)-dithiolan-3-yl]pentan-1-one
SMILESCC(=O)N1CCN(C(=O)CCCC[C@@H]2CCSS2)CC1
InChIInChI=1S/C14H24N2O2S2/c1-12(17)15-7-9-16(10-8-15)14(18)5-3-2-4-13-6-11-19-20-13/h13H,2-11H2,1H3/t13-/m1/s1
InChIKeyIFMJEAVFTGSMAD-CYBMUJFWSA-N
XLogP2.39
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 52.39
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-acetylpiperazin-1-yl)-5-[(3R)-dithiolan-3-yl]pentan-1-one?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-5-[(3R)-dithiolan-3-yl]pentan-1-one (CID 46194907) is 1-(4-acetylpiperazin-1-yl)-5-[(3R)-dithiolan-3-yl]pentan-1-one.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-5-[(3R)-dithiolan-3-yl]pentan-1-one?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-5-[(3R)-dithiolan-3-yl]pentan-1-one is CC(=O)N1CCN(C(=O)CCCC[C@@H]2CCSS2)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-5-[(3R)-dithiolan-3-yl]pentan-1-one?
The InChIKey is IFMJEAVFTGSMAD-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H24N2O2S2/c1-12(17)15-7-9-16(10-8-15)14(18)5-3-2-4-13-6-11-19-20-13/h13H,2-11H2,1H3/t13-/m1/s1.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-5-[(3R)-dithiolan-3-yl]pentan-1-one?
1-(4-acetylpiperazin-1-yl)-5-[(3R)-dithiolan-3-yl]pentan-1-one has a molecular weight of 316.49 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-5-[(3R)-dithiolan-3-yl]pentan-1-one is sourced from PubChem (CID 46194907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).