2-[(4-fluorophenyl)methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide

C20H32FN3O2S — CID 51360640

IUPAC2-[(4-fluorophenyl)methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
SMILESCCCCCCN1CCN(C2CN(Cc3ccc(F)cc3)S(=O)(=O)C2)CC1
InChIInChI=1S/C20H32FN3O2S/c1-2-3-4-5-10-22-11-13-23(14-12-22)20-16-24(27(25,26)17-20)15-18-6-8-19(21)9-7-18/h6-9,20H,2-5,10-17H2,1H3
InChIKeyMDFHQJIYXTZEED-UHFFFAOYSA-N
MW397.56 g/mol
LogP2.54
Rot. Bonds8

About 2-[(4-fluorophenyl)methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide

2-[(4-fluorophenyl)methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide (PubChem CID 51360640) has the molecular formula C20H32FN3O2S and a molecular weight of 397.56 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
PubChem CID51360640
Molecular FormulaC20H32FN3O2S
Molecular Weight397.56 g/mol
Exact Mass397.22
IUPAC Name2-[(4-fluorophenyl)methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
SMILESCCCCCCN1CCN(C2CN(Cc3ccc(F)cc3)S(=O)(=O)C2)CC1
InChIInChI=1S/C20H32FN3O2S/c1-2-3-4-5-10-22-11-13-23(14-12-22)20-16-24(27(25,26)17-20)15-18-6-8-19(21)9-7-18/h6-9,20H,2-5,10-17H2,1H3
InChIKeyMDFHQJIYXTZEED-UHFFFAOYSA-N
XLogP2.54
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide (CID 51360640) is 2-[(4-fluorophenyl)methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide is CCCCCCN1CCN(C2CN(Cc3ccc(F)cc3)S(=O)(=O)C2)CC1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The InChIKey is MDFHQJIYXTZEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN3O2S/c1-2-3-4-5-10-22-11-13-23(14-12-22)20-16-24(27(25,26)17-20)15-18-6-8-19(21)9-7-18/h6-9,20H,2-5,10-17H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
2-[(4-fluorophenyl)methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide has a molecular weight of 397.56 g/mol, XLogP of 2.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 51360640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).