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

C18H22F2N2O2S — CID 66509673

IUPAC4-[5-[2-(3,4-difluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol
SMILESCc1nc(C2(O)CCCNCC2)sc1CCOc1ccc(F)c(F)c1
InChIInChI=1S/C18H22F2N2O2S/c1-12-16(5-10-24-13-3-4-14(19)15(20)11-13)25-17(22-12)18(23)6-2-8-21-9-7-18/h3-4,11,21,23H,2,5-10H2,1H3
InChIKeyPMJJLZWUCLGGGG-UHFFFAOYSA-N
MW368.45 g/mol
LogP3.31
Rot. Bonds5

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

4-[5-[2-(3,4-difluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol (PubChem CID 66509673) has the molecular formula C18H22F2N2O2S and a molecular weight of 368.45 g/mol. Its IUPAC name is 4-[5-[2-(3,4-difluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol.

Molecular Properties

Compound Name4-[5-[2-(3,4-difluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol
PubChem CID66509673
Molecular FormulaC18H22F2N2O2S
Molecular Weight368.45 g/mol
Exact Mass368.14
IUPAC Name4-[5-[2-(3,4-difluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol
SMILESCc1nc(C2(O)CCCNCC2)sc1CCOc1ccc(F)c(F)c1
InChIInChI=1S/C18H22F2N2O2S/c1-12-16(5-10-24-13-3-4-14(19)15(20)11-13)25-17(22-12)18(23)6-2-8-21-9-7-18/h3-4,11,21,23H,2,5-10H2,1H3
InChIKeyPMJJLZWUCLGGGG-UHFFFAOYSA-N
XLogP3.31
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(3,4-difluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol?
The IUPAC name of 4-[5-[2-(3,4-difluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol (CID 66509673) is 4-[5-[2-(3,4-difluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol.
What is the SMILES notation for 4-[5-[2-(3,4-difluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol?
The canonical SMILES for 4-[5-[2-(3,4-difluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol is Cc1nc(C2(O)CCCNCC2)sc1CCOc1ccc(F)c(F)c1.
What is the InChIKey of 4-[5-[2-(3,4-difluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol?
The InChIKey is PMJJLZWUCLGGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O2S/c1-12-16(5-10-24-13-3-4-14(19)15(20)11-13)25-17(22-12)18(23)6-2-8-21-9-7-18/h3-4,11,21,23H,2,5-10H2,1H3.
What are the key properties of 4-[5-[2-(3,4-difluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol?
4-[5-[2-(3,4-difluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol has a molecular weight of 368.45 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(3,4-difluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol is sourced from PubChem (CID 66509673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).