(3S)-3-[5-[2-(6-fluoro-1,3-benzothiazol-2-yl)acetyl]-1,2-oxazol-3-yl]-1-pyrazolo[1,5-a]pyridin-3-ylbutan-1-one

C23H17FN4O3S — CID 158124448

IUPAC(3S)-3-[5-[2-(6-fluoro-1,3-benzothiazol-2-yl)acetyl]-1,2-oxazol-3-yl]-1-pyrazolo[1,5-a]pyridin-3-ylbutan-1-one
SMILESC[C@@H](CC(=O)c1cnn2ccccc12)c1cc(C(=O)Cc2nc3ccc(F)cc3s2)on1
InChIInChI=1S/C23H17FN4O3S/c1-13(8-19(29)15-12-25-28-7-3-2-4-18(15)28)17-10-21(31-27-17)20(30)11-23-26-16-6-5-14(24)9-22(16)32-23/h2-7,9-10,12-13H,8,11H2,1H3/t13-/m0/s1
InChIKeyFRZJOQPASBOSGF-ZDUSSCGKSA-N
MW448.48 g/mol
LogP4.87
Rot. Bonds7

About (3S)-3-[5-[2-(6-fluoro-1,3-benzothiazol-2-yl)acetyl]-1,2-oxazol-3-yl]-1-pyrazolo[1,5-a]pyridin-3-ylbutan-1-one

(3S)-3-[5-[2-(6-fluoro-1,3-benzothiazol-2-yl)acetyl]-1,2-oxazol-3-yl]-1-pyrazolo[1,5-a]pyridin-3-ylbutan-1-one (PubChem CID 158124448) has the molecular formula C23H17FN4O3S and a molecular weight of 448.48 g/mol. Its IUPAC name is (3S)-3-[5-[2-(6-fluoro-1,3-benzothiazol-2-yl)acetyl]-1,2-oxazol-3-yl]-1-pyrazolo[1,5-a]pyridin-3-ylbutan-1-one.

Molecular Properties

Compound Name(3S)-3-[5-[2-(6-fluoro-1,3-benzothiazol-2-yl)acetyl]-1,2-oxazol-3-yl]-1-pyrazolo[1,5-a]pyridin-3-ylbutan-1-one
PubChem CID158124448
Molecular FormulaC23H17FN4O3S
Molecular Weight448.48 g/mol
Exact Mass448.10
IUPAC Name(3S)-3-[5-[2-(6-fluoro-1,3-benzothiazol-2-yl)acetyl]-1,2-oxazol-3-yl]-1-pyrazolo[1,5-a]pyridin-3-ylbutan-1-one
SMILESC[C@@H](CC(=O)c1cnn2ccccc12)c1cc(C(=O)Cc2nc3ccc(F)cc3s2)on1
InChIInChI=1S/C23H17FN4O3S/c1-13(8-19(29)15-12-25-28-7-3-2-4-18(15)28)17-10-21(31-27-17)20(30)11-23-26-16-6-5-14(24)9-22(16)32-23/h2-7,9-10,12-13H,8,11H2,1H3/t13-/m0/s1
InChIKeyFRZJOQPASBOSGF-ZDUSSCGKSA-N
XLogP4.87
TPSA90.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[5-[2-(6-fluoro-1,3-benzothiazol-2-yl)acetyl]-1,2-oxazol-3-yl]-1-pyrazolo[1,5-a]pyridin-3-ylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[2-(6-fluoro-1,3-benzothiazol-2-yl)acetyl]-1,2-oxazol-3-yl]-1-pyrazolo[1,5-a]pyridin-3-ylbutan-1-one?
The IUPAC name of (3S)-3-[5-[2-(6-fluoro-1,3-benzothiazol-2-yl)acetyl]-1,2-oxazol-3-yl]-1-pyrazolo[1,5-a]pyridin-3-ylbutan-1-one (CID 158124448) is (3S)-3-[5-[2-(6-fluoro-1,3-benzothiazol-2-yl)acetyl]-1,2-oxazol-3-yl]-1-pyrazolo[1,5-a]pyridin-3-ylbutan-1-one.
What is the SMILES notation for (3S)-3-[5-[2-(6-fluoro-1,3-benzothiazol-2-yl)acetyl]-1,2-oxazol-3-yl]-1-pyrazolo[1,5-a]pyridin-3-ylbutan-1-one?
The canonical SMILES for (3S)-3-[5-[2-(6-fluoro-1,3-benzothiazol-2-yl)acetyl]-1,2-oxazol-3-yl]-1-pyrazolo[1,5-a]pyridin-3-ylbutan-1-one is C[C@@H](CC(=O)c1cnn2ccccc12)c1cc(C(=O)Cc2nc3ccc(F)cc3s2)on1.
What is the InChIKey of (3S)-3-[5-[2-(6-fluoro-1,3-benzothiazol-2-yl)acetyl]-1,2-oxazol-3-yl]-1-pyrazolo[1,5-a]pyridin-3-ylbutan-1-one?
The InChIKey is FRZJOQPASBOSGF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H17FN4O3S/c1-13(8-19(29)15-12-25-28-7-3-2-4-18(15)28)17-10-21(31-27-17)20(30)11-23-26-16-6-5-14(24)9-22(16)32-23/h2-7,9-10,12-13H,8,11H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-3-[5-[2-(6-fluoro-1,3-benzothiazol-2-yl)acetyl]-1,2-oxazol-3-yl]-1-pyrazolo[1,5-a]pyridin-3-ylbutan-1-one?
(3S)-3-[5-[2-(6-fluoro-1,3-benzothiazol-2-yl)acetyl]-1,2-oxazol-3-yl]-1-pyrazolo[1,5-a]pyridin-3-ylbutan-1-one has a molecular weight of 448.48 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-[2-(6-fluoro-1,3-benzothiazol-2-yl)acetyl]-1,2-oxazol-3-yl]-1-pyrazolo[1,5-a]pyridin-3-ylbutan-1-one is sourced from PubChem (CID 158124448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).