3,3-diethyl-2-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1,2-benzothiazole

C25H31FN2S — CID 142648997

IUPAC3,3-diethyl-2-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1,2-benzothiazole
SMILESCCC1(CC)c2ccccc2SN1CCN1CC2CC(c3ccc(F)cc3)C2C1
InChIInChI=1S/C25H31FN2S/c1-3-25(4-2)23-7-5-6-8-24(23)29-28(25)14-13-27-16-19-15-21(22(19)17-27)18-9-11-20(26)12-10-18/h5-12,19,21-22H,3-4,13-17H2,1-2H3
InChIKeyWSFKIHFBFDHVPS-UHFFFAOYSA-N
MW410.60 g/mol
LogP5.90
Rot. Bonds6

About 3,3-diethyl-2-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1,2-benzothiazole

3,3-diethyl-2-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1,2-benzothiazole (PubChem CID 142648997) has the molecular formula C25H31FN2S and a molecular weight of 410.60 g/mol. Its IUPAC name is 3,3-diethyl-2-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1,2-benzothiazole.

Molecular Properties

Compound Name3,3-diethyl-2-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1,2-benzothiazole
PubChem CID142648997
Molecular FormulaC25H31FN2S
Molecular Weight410.60 g/mol
Exact Mass410.22
IUPAC Name3,3-diethyl-2-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1,2-benzothiazole
SMILESCCC1(CC)c2ccccc2SN1CCN1CC2CC(c3ccc(F)cc3)C2C1
InChIInChI=1S/C25H31FN2S/c1-3-25(4-2)23-7-5-6-8-24(23)29-28(25)14-13-27-16-19-15-21(22(19)17-27)18-9-11-20(26)12-10-18/h5-12,19,21-22H,3-4,13-17H2,1-2H3
InChIKeyWSFKIHFBFDHVPS-UHFFFAOYSA-N
XLogP5.90
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-2-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1,2-benzothiazole?
The IUPAC name of 3,3-diethyl-2-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1,2-benzothiazole (CID 142648997) is 3,3-diethyl-2-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1,2-benzothiazole.
What is the SMILES notation for 3,3-diethyl-2-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1,2-benzothiazole?
The canonical SMILES for 3,3-diethyl-2-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1,2-benzothiazole is CCC1(CC)c2ccccc2SN1CCN1CC2CC(c3ccc(F)cc3)C2C1.
What is the InChIKey of 3,3-diethyl-2-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1,2-benzothiazole?
The InChIKey is WSFKIHFBFDHVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2S/c1-3-25(4-2)23-7-5-6-8-24(23)29-28(25)14-13-27-16-19-15-21(22(19)17-27)18-9-11-20(26)12-10-18/h5-12,19,21-22H,3-4,13-17H2,1-2H3.
What are the key properties of 3,3-diethyl-2-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1,2-benzothiazole?
3,3-diethyl-2-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1,2-benzothiazole has a molecular weight of 410.60 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-2-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1,2-benzothiazole is sourced from PubChem (CID 142648997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).