3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-5-(2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one

C22H30FN3O2S2 — CID 10694912

IUPAC3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-5-(2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one
SMILESCC(C)(O)C1SCN(CCCCN2CCN(c3csc4cc(F)ccc34)CC2)C1=O
InChIInChI=1S/C22H30FN3O2S2/c1-22(2,28)20-21(27)26(15-30-20)8-4-3-7-24-9-11-25(12-10-24)18-14-29-19-13-16(23)5-6-17(18)19/h5-6,13-14,20,28H,3-4,7-12,15H2,1-2H3
InChIKeyQYJJLSBKUVWTLC-UHFFFAOYSA-N
MW451.63 g/mol
LogP3.62
Rot. Bonds7

About 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-5-(2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one

3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-5-(2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one (PubChem CID 10694912) has the molecular formula C22H30FN3O2S2 and a molecular weight of 451.63 g/mol. Its IUPAC name is 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-5-(2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-5-(2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one
PubChem CID10694912
Molecular FormulaC22H30FN3O2S2
Molecular Weight451.63 g/mol
Exact Mass451.18
IUPAC Name3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-5-(2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one
SMILESCC(C)(O)C1SCN(CCCCN2CCN(c3csc4cc(F)ccc34)CC2)C1=O
InChIInChI=1S/C22H30FN3O2S2/c1-22(2,28)20-21(27)26(15-30-20)8-4-3-7-24-9-11-25(12-10-24)18-14-29-19-13-16(23)5-6-17(18)19/h5-6,13-14,20,28H,3-4,7-12,15H2,1-2H3
InChIKeyQYJJLSBKUVWTLC-UHFFFAOYSA-N
XLogP3.62
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.63
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one?
The IUPAC name of 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-5-(2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one (CID 10694912) is 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-5-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-5-(2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one is CC(C)(O)C1SCN(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-(2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one?
The InChIKey is QYJJLSBKUVWTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O2S2/c1-22(2,28)20-21(27)26(15-30-20)8-4-3-7-24-9-11-25(12-10-24)18-14-29-19-13-16(23)5-6-17(18)19/h5-6,13-14,20,28H,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-(2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one?
3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-5-(2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one has a molecular weight of 451.63 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 10694912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).