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

C20H27FN2O2S — CID 118740147

IUPAC1-ethyl-4-[5-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol
SMILESCCN1CCCC(O)(c2nc(C)c(CCOc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C20H27FN2O2S/c1-3-23-12-4-10-20(24,11-13-23)19-22-15(2)18(26-19)9-14-25-17-7-5-16(21)6-8-17/h5-8,24H,3-4,9-14H2,1-2H3
InChIKeyQMRNKDYWPKQTBP-UHFFFAOYSA-N
MW378.51 g/mol
LogP3.91
Rot. Bonds6

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

1-ethyl-4-[5-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol (PubChem CID 118740147) has the molecular formula C20H27FN2O2S and a molecular weight of 378.51 g/mol. Its IUPAC name is 1-ethyl-4-[5-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol.

Molecular Properties

Compound Name1-ethyl-4-[5-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol
PubChem CID118740147
Molecular FormulaC20H27FN2O2S
Molecular Weight378.51 g/mol
Exact Mass378.18
IUPAC Name1-ethyl-4-[5-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol
SMILESCCN1CCCC(O)(c2nc(C)c(CCOc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C20H27FN2O2S/c1-3-23-12-4-10-20(24,11-13-23)19-22-15(2)18(26-19)9-14-25-17-7-5-16(21)6-8-17/h5-8,24H,3-4,9-14H2,1-2H3
InChIKeyQMRNKDYWPKQTBP-UHFFFAOYSA-N
XLogP3.91
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[5-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol?
The IUPAC name of 1-ethyl-4-[5-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol (CID 118740147) is 1-ethyl-4-[5-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol.
What is the SMILES notation for 1-ethyl-4-[5-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol?
The canonical SMILES for 1-ethyl-4-[5-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol is CCN1CCCC(O)(c2nc(C)c(CCOc3ccc(F)cc3)s2)CC1.
What is the InChIKey of 1-ethyl-4-[5-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol?
The InChIKey is QMRNKDYWPKQTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O2S/c1-3-23-12-4-10-20(24,11-13-23)19-22-15(2)18(26-19)9-14-25-17-7-5-16(21)6-8-17/h5-8,24H,3-4,9-14H2,1-2H3.
What are the key properties of 1-ethyl-4-[5-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol?
1-ethyl-4-[5-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol has a molecular weight of 378.51 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[5-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol is sourced from PubChem (CID 118740147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).