4-[5-[2-(2-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol

C18H23FN2O2S — CID 66509787

IUPAC4-[5-[2-(2-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol
SMILESCc1nc(C2(O)CCCNCC2)sc1CCOc1ccccc1F
InChIInChI=1S/C18H23FN2O2S/c1-13-16(7-12-23-15-6-3-2-5-14(15)19)24-17(21-13)18(22)8-4-10-20-11-9-18/h2-3,5-6,20,22H,4,7-12H2,1H3
InChIKeyKLTQUFCURSAUHP-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.17
Rot. Bonds5

About 4-[5-[2-(2-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol

4-[5-[2-(2-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol (PubChem CID 66509787) has the molecular formula C18H23FN2O2S and a molecular weight of 350.46 g/mol. Its IUPAC name is 4-[5-[2-(2-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol.

Molecular Properties

Compound Name4-[5-[2-(2-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol
PubChem CID66509787
Molecular FormulaC18H23FN2O2S
Molecular Weight350.46 g/mol
Exact Mass350.15
IUPAC Name4-[5-[2-(2-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol
SMILESCc1nc(C2(O)CCCNCC2)sc1CCOc1ccccc1F
InChIInChI=1S/C18H23FN2O2S/c1-13-16(7-12-23-15-6-3-2-5-14(15)19)24-17(21-13)18(22)8-4-10-20-11-9-18/h2-3,5-6,20,22H,4,7-12H2,1H3
InChIKeyKLTQUFCURSAUHP-UHFFFAOYSA-N
XLogP3.17
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(2-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol?
The IUPAC name of 4-[5-[2-(2-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol (CID 66509787) is 4-[5-[2-(2-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol.
What is the SMILES notation for 4-[5-[2-(2-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol?
The canonical SMILES for 4-[5-[2-(2-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol is Cc1nc(C2(O)CCCNCC2)sc1CCOc1ccccc1F.
What is the InChIKey of 4-[5-[2-(2-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol?
The InChIKey is KLTQUFCURSAUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O2S/c1-13-16(7-12-23-15-6-3-2-5-14(15)19)24-17(21-13)18(22)8-4-10-20-11-9-18/h2-3,5-6,20,22H,4,7-12H2,1H3.
What are the key properties of 4-[5-[2-(2-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol?
4-[5-[2-(2-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol has a molecular weight of 350.46 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(2-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol is sourced from PubChem (CID 66509787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).