[4-[2-(5-bromo-2-chlorophenoxy)ethyl]piperidin-1-yl] 2-(1,3-thiazol-4-yl)acetate

C18H20BrClN2O3S — CID 174807373

IUPAC[4-[2-(5-bromo-2-chlorophenoxy)ethyl]piperidin-1-yl] 2-(1,3-thiazol-4-yl)acetate
SMILESO=C(Cc1cscn1)ON1CCC(CCOc2cc(Br)ccc2Cl)CC1
InChIInChI=1S/C18H20BrClN2O3S/c19-14-1-2-16(20)17(9-14)24-8-5-13-3-6-22(7-4-13)25-18(23)10-15-11-26-12-21-15/h1-2,9,11-13H,3-8,10H2
InChIKeyUVEBBKHNWAELIV-UHFFFAOYSA-N
MW459.79 g/mol
LogP4.74
Rot. Bonds7

About [4-[2-(5-bromo-2-chlorophenoxy)ethyl]piperidin-1-yl] 2-(1,3-thiazol-4-yl)acetate

[4-[2-(5-bromo-2-chlorophenoxy)ethyl]piperidin-1-yl] 2-(1,3-thiazol-4-yl)acetate (PubChem CID 174807373) has the molecular formula C18H20BrClN2O3S and a molecular weight of 459.79 g/mol. Its IUPAC name is [4-[2-(5-bromo-2-chlorophenoxy)ethyl]piperidin-1-yl] 2-(1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name[4-[2-(5-bromo-2-chlorophenoxy)ethyl]piperidin-1-yl] 2-(1,3-thiazol-4-yl)acetate
PubChem CID174807373
Molecular FormulaC18H20BrClN2O3S
Molecular Weight459.79 g/mol
Exact Mass458.01
IUPAC Name[4-[2-(5-bromo-2-chlorophenoxy)ethyl]piperidin-1-yl] 2-(1,3-thiazol-4-yl)acetate
SMILESO=C(Cc1cscn1)ON1CCC(CCOc2cc(Br)ccc2Cl)CC1
InChIInChI=1S/C18H20BrClN2O3S/c19-14-1-2-16(20)17(9-14)24-8-5-13-3-6-22(7-4-13)25-18(23)10-15-11-26-12-21-15/h1-2,9,11-13H,3-8,10H2
InChIKeyUVEBBKHNWAELIV-UHFFFAOYSA-N
XLogP4.74
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.79
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(5-bromo-2-chlorophenoxy)ethyl]piperidin-1-yl] 2-(1,3-thiazol-4-yl)acetate?
The IUPAC name of [4-[2-(5-bromo-2-chlorophenoxy)ethyl]piperidin-1-yl] 2-(1,3-thiazol-4-yl)acetate (CID 174807373) is [4-[2-(5-bromo-2-chlorophenoxy)ethyl]piperidin-1-yl] 2-(1,3-thiazol-4-yl)acetate.
What is the SMILES notation for [4-[2-(5-bromo-2-chlorophenoxy)ethyl]piperidin-1-yl] 2-(1,3-thiazol-4-yl)acetate?
The canonical SMILES for [4-[2-(5-bromo-2-chlorophenoxy)ethyl]piperidin-1-yl] 2-(1,3-thiazol-4-yl)acetate is O=C(Cc1cscn1)ON1CCC(CCOc2cc(Br)ccc2Cl)CC1.
What is the InChIKey of [4-[2-(5-bromo-2-chlorophenoxy)ethyl]piperidin-1-yl] 2-(1,3-thiazol-4-yl)acetate?
The InChIKey is UVEBBKHNWAELIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClN2O3S/c19-14-1-2-16(20)17(9-14)24-8-5-13-3-6-22(7-4-13)25-18(23)10-15-11-26-12-21-15/h1-2,9,11-13H,3-8,10H2.
What are the key properties of [4-[2-(5-bromo-2-chlorophenoxy)ethyl]piperidin-1-yl] 2-(1,3-thiazol-4-yl)acetate?
[4-[2-(5-bromo-2-chlorophenoxy)ethyl]piperidin-1-yl] 2-(1,3-thiazol-4-yl)acetate has a molecular weight of 459.79 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(5-bromo-2-chlorophenoxy)ethyl]piperidin-1-yl] 2-(1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 174807373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).