[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C23H21F2N3O2S — CID 90412899

IUPAC[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1nc(C(=O)N2C3CCC2C(COc2ccc(F)cn2)C3)c(-c2ccccc2F)s1
InChIInChI=1S/C23H21F2N3O2S/c1-13-27-21(22(31-13)17-4-2-3-5-18(17)25)23(29)28-16-7-8-19(28)14(10-16)12-30-20-9-6-15(24)11-26-20/h2-6,9,11,14,16,19H,7-8,10,12H2,1H3
InChIKeyAKGIMZNLGCHCNE-UHFFFAOYSA-N
MW441.50 g/mol
LogP4.86
Rot. Bonds5

About [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90412899) has the molecular formula C23H21F2N3O2S and a molecular weight of 441.50 g/mol. Its IUPAC name is [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90412899
Molecular FormulaC23H21F2N3O2S
Molecular Weight441.50 g/mol
Exact Mass441.13
IUPAC Name[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1nc(C(=O)N2C3CCC2C(COc2ccc(F)cn2)C3)c(-c2ccccc2F)s1
InChIInChI=1S/C23H21F2N3O2S/c1-13-27-21(22(31-13)17-4-2-3-5-18(17)25)23(29)28-16-7-8-19(28)14(10-16)12-30-20-9-6-15(24)11-26-20/h2-6,9,11,14,16,19H,7-8,10,12H2,1H3
InChIKeyAKGIMZNLGCHCNE-UHFFFAOYSA-N
XLogP4.86
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90412899) is [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1nc(C(=O)N2C3CCC2C(COc2ccc(F)cn2)C3)c(-c2ccccc2F)s1.
What is the InChIKey of [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is AKGIMZNLGCHCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O2S/c1-13-27-21(22(31-13)17-4-2-3-5-18(17)25)23(29)28-16-7-8-19(28)14(10-16)12-30-20-9-6-15(24)11-26-20/h2-6,9,11,14,16,19H,7-8,10,12H2,1H3.
What are the key properties of [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 441.50 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90412899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).