6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione

C19H22FN3O3S2 — CID 71594025

IUPAC6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione
SMILESO=C1C2=C(SCCS2)C(=O)N1CC(O)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H22FN3O3S2/c20-13-1-3-14(4-2-13)22-7-5-21(6-8-22)11-15(24)12-23-18(25)16-17(19(23)26)28-10-9-27-16/h1-4,15,24H,5-12H2
InChIKeyXELUQPAHRGWIAV-UHFFFAOYSA-N
MW423.54 g/mol
LogP1.37
Rot. Bonds5

About 6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione

6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione (PubChem CID 71594025) has the molecular formula C19H22FN3O3S2 and a molecular weight of 423.54 g/mol. Its IUPAC name is 6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione.

Molecular Properties

Compound Name6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione
PubChem CID71594025
Molecular FormulaC19H22FN3O3S2
Molecular Weight423.54 g/mol
Exact Mass423.11
IUPAC Name6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione
SMILESO=C1C2=C(SCCS2)C(=O)N1CC(O)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H22FN3O3S2/c20-13-1-3-14(4-2-13)22-7-5-21(6-8-22)11-15(24)12-23-18(25)16-17(19(23)26)28-10-9-27-16/h1-4,15,24H,5-12H2
InChIKeyXELUQPAHRGWIAV-UHFFFAOYSA-N
XLogP1.37
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione 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

1-[4-(4-fluorophenyl)piperazin-1-yl]decan-2-ol
CID 110181226
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
CID 29132325
1-(2-bromo-3,3,3-trifluoropropyl)-4-(4-fluorophenyl)piperazine
CID 64758736
(2S)-1-cyclopentyloxy-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 42588067
(2S)-1-(4-bromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 34066082
1-butoxy-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 3667051
4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]benzoic acid
CID 138039616
(2S)-1-(2-chlorophenyl)sulfanyl-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1476156
1-(4-chlorophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol dichloride
CID 21236715
1-cyclohexyloxy-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 44782587
2-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-5,6-dimethylpyrrolo[3,4-c]pyridine-1,3,4-trione
CID 10251011
1-(2,2-diphenylethyl)-4-(4-fluorophenyl)piperazine
CID 1376189

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione?
The IUPAC name of 6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione (CID 71594025) is 6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione.
What is the SMILES notation for 6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione?
The canonical SMILES for 6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione is O=C1C2=C(SCCS2)C(=O)N1CC(O)CN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione?
The InChIKey is XELUQPAHRGWIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3S2/c20-13-1-3-14(4-2-13)22-7-5-21(6-8-22)11-15(24)12-23-18(25)16-17(19(23)26)28-10-9-27-16/h1-4,15,24H,5-12H2.
What are the key properties of 6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione?
6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione has a molecular weight of 423.54 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione is sourced from PubChem (CID 71594025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).