1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one

C20H28N2O3S2 — CID 66571170

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one
SMILESO=C(CCCCC1CCSS1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H28N2O3S2/c23-20(4-2-1-3-17-7-12-26-27-17)22-10-8-21(9-11-22)14-16-5-6-18-19(13-16)25-15-24-18/h5-6,13,17H,1-4,7-12,14-15H2
InChIKeyCWHSIKNPHGRTJU-UHFFFAOYSA-N
MW408.59 g/mol
LogP3.77
Rot. Bonds7

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one (PubChem CID 66571170) has the molecular formula C20H28N2O3S2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one
PubChem CID66571170
Molecular FormulaC20H28N2O3S2
Molecular Weight408.59 g/mol
Exact Mass408.15
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one
SMILESO=C(CCCCC1CCSS1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H28N2O3S2/c23-20(4-2-1-3-17-7-12-26-27-17)22-10-8-21(9-11-22)14-16-5-6-18-19(13-16)25-15-24-18/h5-6,13,17H,1-4,7-12,14-15H2
InChIKeyCWHSIKNPHGRTJU-UHFFFAOYSA-N
XLogP3.77
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 53.77
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'}

Analyze 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-(dithiolan-3-yl)pentanamide
CID 142724857
1-(4-benzylpiperazin-1-yl)-5-[(3R)-dithiolan-3-yl]pentan-1-one
CID 96558420
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155
N-(1,3-benzodioxol-5-ylmethyl)-5-[(3R)-dithiolan-3-yl]pentanamide
CID 34673752
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-1-one
CID 109014526
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(2-methylphenyl)butan-1-one
CID 110413622
4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1,4-benzothiazin-3-one
CID 3990370
5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one
CID 118792873
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(butylamino)ethanone
CID 108993053
1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 113005145
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 2315916
cis-(2R,3S)-2-[7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 162941102

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one (CID 66571170) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one is O=C(CCCCC1CCSS1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one?
The InChIKey is CWHSIKNPHGRTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3S2/c23-20(4-2-1-3-17-7-12-26-27-17)22-10-8-21(9-11-22)14-16-5-6-18-19(13-16)25-15-24-18/h5-6,13,17H,1-4,7-12,14-15H2.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one has a molecular weight of 408.59 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one is sourced from PubChem (CID 66571170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).