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

C18H23ClN2O2S — CID 66509786

IUPAC4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol
SMILESCc1nc(C2(O)CCCNCC2)sc1CCOc1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN2O2S/c1-13-16(7-12-23-15-5-3-14(19)4-6-15)24-17(21-13)18(22)8-2-10-20-11-9-18/h3-6,20,22H,2,7-12H2,1H3
InChIKeyUNQKUKZBQQTPTL-UHFFFAOYSA-N
MW366.91 g/mol
LogP3.69
Rot. Bonds5

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

4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol (PubChem CID 66509786) has the molecular formula C18H23ClN2O2S and a molecular weight of 366.91 g/mol. Its IUPAC name is 4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol.

Molecular Properties

Compound Name4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol
PubChem CID66509786
Molecular FormulaC18H23ClN2O2S
Molecular Weight366.91 g/mol
Exact Mass366.12
IUPAC Name4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol
SMILESCc1nc(C2(O)CCCNCC2)sc1CCOc1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN2O2S/c1-13-16(7-12-23-15-5-3-14(19)4-6-15)24-17(21-13)18(22)8-2-10-20-11-9-18/h3-6,20,22H,2,7-12H2,1H3
InChIKeyUNQKUKZBQQTPTL-UHFFFAOYSA-N
XLogP3.69
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.91
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol?
The IUPAC name of 4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol (CID 66509786) is 4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol.
What is the SMILES notation for 4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol?
The canonical SMILES for 4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol is Cc1nc(C2(O)CCCNCC2)sc1CCOc1ccc(Cl)cc1.
What is the InChIKey of 4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol?
The InChIKey is UNQKUKZBQQTPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O2S/c1-13-16(7-12-23-15-5-3-14(19)4-6-15)24-17(21-13)18(22)8-2-10-20-11-9-18/h3-6,20,22H,2,7-12H2,1H3.
What are the key properties of 4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol?
4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol has a molecular weight of 366.91 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol is sourced from PubChem (CID 66509786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).