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

C22H31FN3OS2+ — CID 18980398

IUPAC3-[4-[1-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-ium-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one
SMILESCC1SC(C)(C)C(=O)N1CCCC[N+]1(c2csc3cc(F)ccc23)CCNCC1
InChIInChI=1S/C22H31FN3OS2/c1-16-25(21(27)22(2,3)29-16)10-4-5-11-26(12-8-24-9-13-26)19-15-28-20-14-17(23)6-7-18(19)20/h6-7,14-16,24H,4-5,8-13H2,1-3H3/q+1
InChIKeyLMKNXPCEYBBONB-UHFFFAOYSA-N
MW436.64 g/mol
LogP4.43
Rot. Bonds6

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

3-[4-[1-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-ium-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one (PubChem CID 18980398) has the molecular formula C22H31FN3OS2+ and a molecular weight of 436.64 g/mol. Its IUPAC name is 3-[4-[1-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-ium-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[4-[1-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-ium-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one
PubChem CID18980398
Molecular FormulaC22H31FN3OS2+
Molecular Weight436.64 g/mol
Exact Mass436.19
IUPAC Name3-[4-[1-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-ium-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one
SMILESCC1SC(C)(C)C(=O)N1CCCC[N+]1(c2csc3cc(F)ccc23)CCNCC1
InChIInChI=1S/C22H31FN3OS2/c1-16-25(21(27)22(2,3)29-16)10-4-5-11-26(12-8-24-9-13-26)19-15-28-20-14-17(23)6-7-18(19)20/h6-7,14-16,24H,4-5,8-13H2,1-3H3/q+1
InChIKeyLMKNXPCEYBBONB-UHFFFAOYSA-N
XLogP4.43
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.64
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-ium-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one?
The IUPAC name of 3-[4-[1-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-ium-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one (CID 18980398) is 3-[4-[1-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-ium-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[4-[1-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-ium-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[4-[1-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-ium-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one is CC1SC(C)(C)C(=O)N1CCCC[N+]1(c2csc3cc(F)ccc23)CCNCC1.
What is the InChIKey of 3-[4-[1-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-ium-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one?
The InChIKey is LMKNXPCEYBBONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN3OS2/c1-16-25(21(27)22(2,3)29-16)10-4-5-11-26(12-8-24-9-13-26)19-15-28-20-14-17(23)6-7-18(19)20/h6-7,14-16,24H,4-5,8-13H2,1-3H3/q+1.
What are the key properties of 3-[4-[1-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-ium-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one?
3-[4-[1-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-ium-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one has a molecular weight of 436.64 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-ium-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18980398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).