1-(1,3-benzothiazol-2-ylmethyl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one

C22H24FN3O2S — CID 45203097

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one
SMILESO=C1CCC(CCNCCOc2ccc(F)cc2)N1Cc1nc2ccccc2s1
InChIInChI=1S/C22H24FN3O2S/c23-16-5-8-18(9-6-16)28-14-13-24-12-11-17-7-10-22(27)26(17)15-21-25-19-3-1-2-4-20(19)29-21/h1-6,8-9,17,24H,7,10-15H2
InChIKeyJEXUFWWUXGHJOD-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.99
Rot. Bonds9

About 1-(1,3-benzothiazol-2-ylmethyl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one

1-(1,3-benzothiazol-2-ylmethyl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one (PubChem CID 45203097) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one
PubChem CID45203097
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one
SMILESO=C1CCC(CCNCCOc2ccc(F)cc2)N1Cc1nc2ccccc2s1
InChIInChI=1S/C22H24FN3O2S/c23-16-5-8-18(9-6-16)28-14-13-24-12-11-17-7-10-22(27)26(17)15-21-25-19-3-1-2-4-20(19)29-21/h1-6,8-9,17,24H,7,10-15H2
InChIKeyJEXUFWWUXGHJOD-UHFFFAOYSA-N
XLogP3.99
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
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 1-(1,3-benzothiazol-2-ylmethyl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one (CID 45203097) is 1-(1,3-benzothiazol-2-ylmethyl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one is O=C1CCC(CCNCCOc2ccc(F)cc2)N1Cc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one?
The InChIKey is JEXUFWWUXGHJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c23-16-5-8-18(9-6-16)28-14-13-24-12-11-17-7-10-22(27)26(17)15-21-25-19-3-1-2-4-20(19)29-21/h1-6,8-9,17,24H,7,10-15H2.
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one?
1-(1,3-benzothiazol-2-ylmethyl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one has a molecular weight of 413.52 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 45203097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).