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

C13H24N2OS2 — CID 20701506

IUPAC5-(dithiolan-3-yl)-1-(4-methylpiperazin-1-yl)pentan-1-one
SMILESCN1CCN(C(=O)CCCCC2CCSS2)CC1
InChIInChI=1S/C13H24N2OS2/c1-14-7-9-15(10-8-14)13(16)5-3-2-4-12-6-11-17-18-12/h12H,2-11H2,1H3
InChIKeyMIJCTWTXANYVCB-UHFFFAOYSA-N
MW288.48 g/mol
LogP2.47
Rot. Bonds5

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

5-(dithiolan-3-yl)-1-(4-methylpiperazin-1-yl)pentan-1-one (PubChem CID 20701506) has the molecular formula C13H24N2OS2 and a molecular weight of 288.48 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-1-(4-methylpiperazin-1-yl)pentan-1-one.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-1-(4-methylpiperazin-1-yl)pentan-1-one
PubChem CID20701506
Molecular FormulaC13H24N2OS2
Molecular Weight288.48 g/mol
Exact Mass288.13
IUPAC Name5-(dithiolan-3-yl)-1-(4-methylpiperazin-1-yl)pentan-1-one
SMILESCN1CCN(C(=O)CCCCC2CCSS2)CC1
InChIInChI=1S/C13H24N2OS2/c1-14-7-9-15(10-8-14)13(16)5-3-2-4-12-6-11-17-18-12/h12H,2-11H2,1H3
InChIKeyMIJCTWTXANYVCB-UHFFFAOYSA-N
XLogP2.47
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 52.47
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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Related Compounds

1-(4-Cyclohexylpiperazin-1-yl)-5-(dithiolan-3-yl)pentan-1-one
CID 71601214
5-(1,2-Dithiolan-3-yl)-1-thiomorpholinopentan-1-one
CID 18357982
Diethyllipoamide
CID 168401
N-decanoyl-N'-methyl-piperazine
CID 3416567
Piperazine, 4-methyl-1-octanoyl-
CID 3044364
1-(4-Methylpiperazin-1-yl)nonan-1-one
CID 303111
5-(1,2-Dithiolan-3-yl)-1-(4-(2-fluoroethyl)piperazin-1-yl)pentan-1-one
CID 119104741
5-[(3R)-dithiolan-3-yl]-1-[4-(2-fluoroethyl)piperazin-1-yl]pentan-1-one
CID 129357376
5-[(3S)-dithiolan-3-yl]-1-[4-(2-fluoroethyl)piperazin-1-yl]pentan-1-one
CID 129357377
1,2-Dithiolane-3-pentanamide, N-[2-(dimethylamino)ethyl]-
CID 9795595
N-[2-(dimethylamino)ethyl]-5-[(3R)-dithiolan-3-yl]pentanamide
CID 11223090
5-(Dithiolan-3-yl)-1-piperazin-1-ylpentan-1-one
CID 16061721

Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)-1-(4-methylpiperazin-1-yl)pentan-1-one?
The IUPAC name of 5-(dithiolan-3-yl)-1-(4-methylpiperazin-1-yl)pentan-1-one (CID 20701506) is 5-(dithiolan-3-yl)-1-(4-methylpiperazin-1-yl)pentan-1-one.
What is the SMILES notation for 5-(dithiolan-3-yl)-1-(4-methylpiperazin-1-yl)pentan-1-one?
The canonical SMILES for 5-(dithiolan-3-yl)-1-(4-methylpiperazin-1-yl)pentan-1-one is CN1CCN(C(=O)CCCCC2CCSS2)CC1.
What is the InChIKey of 5-(dithiolan-3-yl)-1-(4-methylpiperazin-1-yl)pentan-1-one?
The InChIKey is MIJCTWTXANYVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS2/c1-14-7-9-15(10-8-14)13(16)5-3-2-4-12-6-11-17-18-12/h12H,2-11H2,1H3.
What are the key properties of 5-(dithiolan-3-yl)-1-(4-methylpiperazin-1-yl)pentan-1-one?
5-(dithiolan-3-yl)-1-(4-methylpiperazin-1-yl)pentan-1-one has a molecular weight of 288.48 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)-1-(4-methylpiperazin-1-yl)pentan-1-one is sourced from PubChem (CID 20701506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).