[(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[2-methyl-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone

C25H26FN3O2S — CID 166003559

IUPAC[(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[2-methyl-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone
SMILESCc1ccc(-c2sc(C)nc2C(=O)N2C3CC(C3)[C@@H](C)C2COc2ccc(F)cc2)cn1
InChIInChI=1S/C25H26FN3O2S/c1-14-4-5-17(12-27-14)24-23(28-16(3)32-24)25(30)29-20-10-18(11-20)15(2)22(29)13-31-21-8-6-19(26)7-9-21/h4-9,12,15,18,20,22H,10-11,13H2,1-3H3/t15-,18?,20?,22?/m1/s1
InChIKeyYPAPVZLOVCSFNE-FNKJCBMESA-N
MW451.57 g/mol
LogP5.28
Rot. Bonds5

About [(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[2-methyl-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone

[(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[2-methyl-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone (PubChem CID 166003559) has the molecular formula C25H26FN3O2S and a molecular weight of 451.57 g/mol. Its IUPAC name is [(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[2-methyl-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[2-methyl-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone
PubChem CID166003559
Molecular FormulaC25H26FN3O2S
Molecular Weight451.57 g/mol
Exact Mass451.17
IUPAC Name[(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[2-methyl-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone
SMILESCc1ccc(-c2sc(C)nc2C(=O)N2C3CC(C3)[C@@H](C)C2COc2ccc(F)cc2)cn1
InChIInChI=1S/C25H26FN3O2S/c1-14-4-5-17(12-27-14)24-23(28-16(3)32-24)25(30)29-20-10-18(11-20)15(2)22(29)13-31-21-8-6-19(26)7-9-21/h4-9,12,15,18,20,22H,10-11,13H2,1-3H3/t15-,18?,20?,22?/m1/s1
InChIKeyYPAPVZLOVCSFNE-FNKJCBMESA-N
XLogP5.28
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[2-methyl-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[2-methyl-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[2-methyl-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone (CID 166003559) is [(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[2-methyl-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[2-methyl-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[2-methyl-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone is Cc1ccc(-c2sc(C)nc2C(=O)N2C3CC(C3)[C@@H](C)C2COc2ccc(F)cc2)cn1.
What is the InChIKey of [(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[2-methyl-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is YPAPVZLOVCSFNE-FNKJCBMESA-N. The full InChI is InChI=1S/C25H26FN3O2S/c1-14-4-5-17(12-27-14)24-23(28-16(3)32-24)25(30)29-20-10-18(11-20)15(2)22(29)13-31-21-8-6-19(26)7-9-21/h4-9,12,15,18,20,22H,10-11,13H2,1-3H3/t15-,18?,20?,22?/m1/s1.
What are the key properties of [(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[2-methyl-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone?
[(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[2-methyl-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 451.57 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[2-methyl-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 166003559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).