2-[[2-[4-(azetidin-1-ylmethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methyl]-1,3-thiazole

C22H19FN2OS — CID 68748068

IUPAC2-[[2-[4-(azetidin-1-ylmethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methyl]-1,3-thiazole
SMILESFc1cc(CN2CCC2)ccc1-c1cc2cc(Cc3nccs3)ccc2o1
InChIInChI=1S/C22H19FN2OS/c23-19-11-16(14-25-7-1-8-25)2-4-18(19)21-13-17-10-15(3-5-20(17)26-21)12-22-24-6-9-27-22/h2-6,9-11,13H,1,7-8,12,14H2
InChIKeyWHHAFQDHVYRQHT-UHFFFAOYSA-N
MW378.47 g/mol
LogP5.49
Rot. Bonds5

About 2-[[2-[4-(azetidin-1-ylmethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methyl]-1,3-thiazole

2-[[2-[4-(azetidin-1-ylmethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methyl]-1,3-thiazole (PubChem CID 68748068) has the molecular formula C22H19FN2OS and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-[[2-[4-(azetidin-1-ylmethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[2-[4-(azetidin-1-ylmethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methyl]-1,3-thiazole
PubChem CID68748068
Molecular FormulaC22H19FN2OS
Molecular Weight378.47 g/mol
Exact Mass378.12
IUPAC Name2-[[2-[4-(azetidin-1-ylmethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methyl]-1,3-thiazole
SMILESFc1cc(CN2CCC2)ccc1-c1cc2cc(Cc3nccs3)ccc2o1
InChIInChI=1S/C22H19FN2OS/c23-19-11-16(14-25-7-1-8-25)2-4-18(19)21-13-17-10-15(3-5-20(17)26-21)12-22-24-6-9-27-22/h2-6,9-11,13H,1,7-8,12,14H2
InChIKeyWHHAFQDHVYRQHT-UHFFFAOYSA-N
XLogP5.49
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(azetidin-1-ylmethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[2-[4-(azetidin-1-ylmethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methyl]-1,3-thiazole (CID 68748068) is 2-[[2-[4-(azetidin-1-ylmethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[2-[4-(azetidin-1-ylmethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[2-[4-(azetidin-1-ylmethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methyl]-1,3-thiazole is Fc1cc(CN2CCC2)ccc1-c1cc2cc(Cc3nccs3)ccc2o1.
What is the InChIKey of 2-[[2-[4-(azetidin-1-ylmethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methyl]-1,3-thiazole?
The InChIKey is WHHAFQDHVYRQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2OS/c23-19-11-16(14-25-7-1-8-25)2-4-18(19)21-13-17-10-15(3-5-20(17)26-21)12-22-24-6-9-27-22/h2-6,9-11,13H,1,7-8,12,14H2.
What are the key properties of 2-[[2-[4-(azetidin-1-ylmethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methyl]-1,3-thiazole?
2-[[2-[4-(azetidin-1-ylmethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methyl]-1,3-thiazole has a molecular weight of 378.47 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(azetidin-1-ylmethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 68748068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).