3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-5,5-dimethyl-1,3-thiazolidin-4-one

C21H28FN3OS2 — CID 10812139

IUPAC3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-5,5-dimethyl-1,3-thiazolidin-4-one
SMILESCC1(C)SCN(CCCCN2CCN(c3csc4cc(F)ccc34)CC2)C1=O
InChIInChI=1S/C21H28FN3OS2/c1-21(2)20(26)25(15-28-21)8-4-3-7-23-9-11-24(12-10-23)18-14-27-19-13-16(22)5-6-17(18)19/h5-6,13-14H,3-4,7-12,15H2,1-2H3
InChIKeyRXOKXSSCLCWBFA-UHFFFAOYSA-N
MW421.61 g/mol
LogP4.25
Rot. Bonds6

About 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-5,5-dimethyl-1,3-thiazolidin-4-one

3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-5,5-dimethyl-1,3-thiazolidin-4-one (PubChem CID 10812139) has the molecular formula C21H28FN3OS2 and a molecular weight of 421.61 g/mol. Its IUPAC name is 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-5,5-dimethyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-5,5-dimethyl-1,3-thiazolidin-4-one
PubChem CID10812139
Molecular FormulaC21H28FN3OS2
Molecular Weight421.61 g/mol
Exact Mass421.17
IUPAC Name3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-5,5-dimethyl-1,3-thiazolidin-4-one
SMILESCC1(C)SCN(CCCCN2CCN(c3csc4cc(F)ccc34)CC2)C1=O
InChIInChI=1S/C21H28FN3OS2/c1-21(2)20(26)25(15-28-21)8-4-3-7-23-9-11-24(12-10-23)18-14-27-19-13-16(22)5-6-17(18)19/h5-6,13-14H,3-4,7-12,15H2,1-2H3
InChIKeyRXOKXSSCLCWBFA-UHFFFAOYSA-N
XLogP4.25
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-5,5-dimethyl-1,3-thiazolidin-4-one?
The IUPAC name of 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-5,5-dimethyl-1,3-thiazolidin-4-one (CID 10812139) is 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-5,5-dimethyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-5,5-dimethyl-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-5,5-dimethyl-1,3-thiazolidin-4-one is CC1(C)SCN(CCCCN2CCN(c3csc4cc(F)ccc34)CC2)C1=O.
What is the InChIKey of 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-5,5-dimethyl-1,3-thiazolidin-4-one?
The InChIKey is RXOKXSSCLCWBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3OS2/c1-21(2)20(26)25(15-28-21)8-4-3-7-23-9-11-24(12-10-23)18-14-27-19-13-16(22)5-6-17(18)19/h5-6,13-14H,3-4,7-12,15H2,1-2H3.
What are the key properties of 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-5,5-dimethyl-1,3-thiazolidin-4-one?
3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-5,5-dimethyl-1,3-thiazolidin-4-one has a molecular weight of 421.61 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-5,5-dimethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 10812139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).