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

C24H24FN3O2S — CID 166003536

IUPAC[(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyridin-3-yl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2C3CC(C3)[C@@H](C)C2COc2ccc(F)cc2)c(-c2cccnc2)s1
InChIInChI=1S/C24H24FN3O2S/c1-14-17-10-19(11-17)28(21(14)13-30-20-7-5-18(25)6-8-20)24(29)22-23(31-15(2)27-22)16-4-3-9-26-12-16/h3-9,12,14,17,19,21H,10-11,13H2,1-2H3/t14-,17?,19?,21?/m1/s1
InChIKeyOOIBVYIQGFLDSG-LXOQGKBISA-N
MW437.54 g/mol
LogP4.97
Rot. Bonds5

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

[(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyridin-3-yl-1,3-thiazol-4-yl)methanone (PubChem CID 166003536) has the molecular formula C24H24FN3O2S and a molecular weight of 437.54 g/mol. Its IUPAC name is [(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyridin-3-yl-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-pyridin-3-yl-1,3-thiazol-4-yl)methanone
PubChem CID166003536
Molecular FormulaC24H24FN3O2S
Molecular Weight437.54 g/mol
Exact Mass437.16
IUPAC Name[(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyridin-3-yl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2C3CC(C3)[C@@H](C)C2COc2ccc(F)cc2)c(-c2cccnc2)s1
InChIInChI=1S/C24H24FN3O2S/c1-14-17-10-19(11-17)28(21(14)13-30-20-7-5-18(25)6-8-20)24(29)22-23(31-15(2)27-22)16-4-3-9-26-12-16/h3-9,12,14,17,19,21H,10-11,13H2,1-2H3/t14-,17?,19?,21?/m1/s1
InChIKeyOOIBVYIQGFLDSG-LXOQGKBISA-N
XLogP4.97
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.97
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-pyridin-3-yl-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-pyridin-3-yl-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-pyridin-3-yl-1,3-thiazol-4-yl)methanone (CID 166003536) is [(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyridin-3-yl-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-pyridin-3-yl-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-pyridin-3-yl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2C3CC(C3)[C@@H](C)C2COc2ccc(F)cc2)c(-c2cccnc2)s1.
What is the InChIKey of [(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyridin-3-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is OOIBVYIQGFLDSG-LXOQGKBISA-N. The full InChI is InChI=1S/C24H24FN3O2S/c1-14-17-10-19(11-17)28(21(14)13-30-20-7-5-18(25)6-8-20)24(29)22-23(31-15(2)27-22)16-4-3-9-26-12-16/h3-9,12,14,17,19,21H,10-11,13H2,1-2H3/t14-,17?,19?,21?/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-pyridin-3-yl-1,3-thiazol-4-yl)methanone?
[(4R)-3-[(4-fluorophenoxy)methyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyridin-3-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 437.54 g/mol, XLogP of 4.97, 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-pyridin-3-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 166003536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).