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

C18H24ClFN2O2S — CID 71298641

IUPAC4-[5-[2-(2-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol;hydrochloride
SMILESCc1nc(C2(O)CCCNCC2)sc1CCOc1ccccc1F.Cl
InChIInChI=1S/C18H23FN2O2S.ClH/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;1H
InChIKeyRXPDLONNCYMYOB-UHFFFAOYSA-N
MW386.92 g/mol
LogP3.60
Rot. Bonds5

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

4-[5-[2-(2-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol;hydrochloride (PubChem CID 71298641) has the molecular formula C18H24ClFN2O2S and a molecular weight of 386.92 g/mol. Its IUPAC name is 4-[5-[2-(2-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol;hydrochloride.

Molecular Properties

Compound Name4-[5-[2-(2-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol;hydrochloride
PubChem CID71298641
Molecular FormulaC18H24ClFN2O2S
Molecular Weight386.92 g/mol
Exact Mass386.12
IUPAC Name4-[5-[2-(2-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol;hydrochloride
SMILESCc1nc(C2(O)CCCNCC2)sc1CCOc1ccccc1F.Cl
InChIInChI=1S/C18H23FN2O2S.ClH/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;1H
InChIKeyRXPDLONNCYMYOB-UHFFFAOYSA-N
XLogP3.60
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.92
LogP ≤ 53.60
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;hydrochloride?
The IUPAC name of 4-[5-[2-(2-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol;hydrochloride (CID 71298641) is 4-[5-[2-(2-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol;hydrochloride.
What is the SMILES notation for 4-[5-[2-(2-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol;hydrochloride?
The canonical SMILES for 4-[5-[2-(2-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol;hydrochloride is Cc1nc(C2(O)CCCNCC2)sc1CCOc1ccccc1F.Cl.
What is the InChIKey of 4-[5-[2-(2-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol;hydrochloride?
The InChIKey is RXPDLONNCYMYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O2S.ClH/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;1H.
What are the key properties of 4-[5-[2-(2-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol;hydrochloride?
4-[5-[2-(2-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol;hydrochloride has a molecular weight of 386.92 g/mol, XLogP of 3.60, 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;hydrochloride is sourced from PubChem (CID 71298641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).