5-(dithiolan-3-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pentan-1-one

C19H27FN2OS2 — CID 132524206

IUPAC5-(dithiolan-3-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pentan-1-one
SMILESO=C(CCCCC1CCSS1)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C19H27FN2OS2/c20-17-7-5-16(6-8-17)15-21-10-12-22(13-11-21)19(23)4-2-1-3-18-9-14-24-25-18/h5-8,18H,1-4,9-15H2
InChIKeyKELGQRKBRHZTRN-UHFFFAOYSA-N
MW382.57 g/mol
LogP4.18
Rot. Bonds7

About 5-(dithiolan-3-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pentan-1-one

5-(dithiolan-3-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pentan-1-one (PubChem CID 132524206) has the molecular formula C19H27FN2OS2 and a molecular weight of 382.57 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pentan-1-one
PubChem CID132524206
Molecular FormulaC19H27FN2OS2
Molecular Weight382.57 g/mol
Exact Mass382.15
IUPAC Name5-(dithiolan-3-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pentan-1-one
SMILESO=C(CCCCC1CCSS1)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C19H27FN2OS2/c20-17-7-5-16(6-8-17)15-21-10-12-22(13-11-21)19(23)4-2-1-3-18-9-14-24-25-18/h5-8,18H,1-4,9-15H2
InChIKeyKELGQRKBRHZTRN-UHFFFAOYSA-N
XLogP4.18
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
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'}

Analyze 5-(dithiolan-3-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-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

3-Phenyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
CID 6467280
1-(4-Benzyl-4-ethylpiperazin-4-ium-1-yl)hexadecan-1-one bromide
CID 24944581
1-(4-Benzyl-4-methylpiperazin-4-ium-1-yl)hexadecan-1-one bromide
CID 24944906
1-(3,4-dihydro-1H-isoquinolin-2-yl)-7-sulfanylheptan-1-one
CID 89464167
1-{4-[(4-Fluorophenyl)methyl]piperazin-1-yl}propan-1-one
CID 19323503
1-[4-[(3-Fluorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 742529
2-(2-Fluoro-phenyl)-3-(2-piperidin-1-yl-ethyl)-thiazolidin-4-one
CID 2881472
4-Phenyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
CID 6468754
2-(4-Fluoro-phenyl)-1-(2-pyrrolidin-1-ylmethyl-piperidin-1-yl)-ethanone(HCl)
CID 14810965
N,N-Diethyl-2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-acetamide
CID 44404545
1-(4-benzylpiperazin-1-yl)-5-[(3R)-dithiolan-3-yl]pentan-1-one
CID 96558420
2-(2-Fluorophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 9117208

Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pentan-1-one?
The IUPAC name of 5-(dithiolan-3-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pentan-1-one (CID 132524206) is 5-(dithiolan-3-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 5-(dithiolan-3-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pentan-1-one?
The canonical SMILES for 5-(dithiolan-3-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pentan-1-one is O=C(CCCCC1CCSS1)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 5-(dithiolan-3-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pentan-1-one?
The InChIKey is KELGQRKBRHZTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2OS2/c20-17-7-5-16(6-8-17)15-21-10-12-22(13-11-21)19(23)4-2-1-3-18-9-14-24-25-18/h5-8,18H,1-4,9-15H2.
What are the key properties of 5-(dithiolan-3-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pentan-1-one?
5-(dithiolan-3-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pentan-1-one has a molecular weight of 382.57 g/mol, XLogP of 4.18, 7 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-[(4-fluorophenyl)methyl]piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 132524206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).