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

C20H27ClN2O2S — CID 118740149

IUPAC4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-ethylazepan-4-ol
SMILESCCN1CCCC(O)(c2nc(C)c(CCOc3ccccc3Cl)s2)CC1
InChIInChI=1S/C20H27ClN2O2S/c1-3-23-12-6-10-20(24,11-13-23)19-22-15(2)18(26-19)9-14-25-17-8-5-4-7-16(17)21/h4-5,7-8,24H,3,6,9-14H2,1-2H3
InChIKeyVFZOQWFUBHQZDM-UHFFFAOYSA-N
MW394.97 g/mol
LogP4.42
Rot. Bonds6

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

4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-ethylazepan-4-ol (PubChem CID 118740149) has the molecular formula C20H27ClN2O2S and a molecular weight of 394.97 g/mol. Its IUPAC name is 4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-ethylazepan-4-ol.

Molecular Properties

Compound Name4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-ethylazepan-4-ol
PubChem CID118740149
Molecular FormulaC20H27ClN2O2S
Molecular Weight394.97 g/mol
Exact Mass394.15
IUPAC Name4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-ethylazepan-4-ol
SMILESCCN1CCCC(O)(c2nc(C)c(CCOc3ccccc3Cl)s2)CC1
InChIInChI=1S/C20H27ClN2O2S/c1-3-23-12-6-10-20(24,11-13-23)19-22-15(2)18(26-19)9-14-25-17-8-5-4-7-16(17)21/h4-5,7-8,24H,3,6,9-14H2,1-2H3
InChIKeyVFZOQWFUBHQZDM-UHFFFAOYSA-N
XLogP4.42
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.97
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-ethylazepan-4-ol?
The IUPAC name of 4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-ethylazepan-4-ol (CID 118740149) is 4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-ethylazepan-4-ol.
What is the SMILES notation for 4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-ethylazepan-4-ol?
The canonical SMILES for 4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-ethylazepan-4-ol is CCN1CCCC(O)(c2nc(C)c(CCOc3ccccc3Cl)s2)CC1.
What is the InChIKey of 4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-ethylazepan-4-ol?
The InChIKey is VFZOQWFUBHQZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O2S/c1-3-23-12-6-10-20(24,11-13-23)19-22-15(2)18(26-19)9-14-25-17-8-5-4-7-16(17)21/h4-5,7-8,24H,3,6,9-14H2,1-2H3.
What are the key properties of 4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-ethylazepan-4-ol?
4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-ethylazepan-4-ol has a molecular weight of 394.97 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-ethylazepan-4-ol is sourced from PubChem (CID 118740149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).