1,3-thiazol-4-ylmethyl 4-[2-(2-bromo-4-fluorophenoxy)ethyl]piperidine-1-carboxylate

C18H20BrFN2O3S — CID 53327565

IUPAC1,3-thiazol-4-ylmethyl 4-[2-(2-bromo-4-fluorophenoxy)ethyl]piperidine-1-carboxylate
SMILESO=C(OCc1cscn1)N1CCC(CCOc2ccc(F)cc2Br)CC1
InChIInChI=1S/C18H20BrFN2O3S/c19-16-9-14(20)1-2-17(16)24-8-5-13-3-6-22(7-4-13)18(23)25-10-15-11-26-12-21-15/h1-2,9,11-13H,3-8,10H2
InChIKeyRQJBFABCRYCIHQ-UHFFFAOYSA-N
MW443.34 g/mol
LogP4.86
Rot. Bonds6

About 1,3-thiazol-4-ylmethyl 4-[2-(2-bromo-4-fluorophenoxy)ethyl]piperidine-1-carboxylate

1,3-thiazol-4-ylmethyl 4-[2-(2-bromo-4-fluorophenoxy)ethyl]piperidine-1-carboxylate (PubChem CID 53327565) has the molecular formula C18H20BrFN2O3S and a molecular weight of 443.34 g/mol. Its IUPAC name is 1,3-thiazol-4-ylmethyl 4-[2-(2-bromo-4-fluorophenoxy)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,3-thiazol-4-ylmethyl 4-[2-(2-bromo-4-fluorophenoxy)ethyl]piperidine-1-carboxylate
PubChem CID53327565
Molecular FormulaC18H20BrFN2O3S
Molecular Weight443.34 g/mol
Exact Mass442.04
IUPAC Name1,3-thiazol-4-ylmethyl 4-[2-(2-bromo-4-fluorophenoxy)ethyl]piperidine-1-carboxylate
SMILESO=C(OCc1cscn1)N1CCC(CCOc2ccc(F)cc2Br)CC1
InChIInChI=1S/C18H20BrFN2O3S/c19-16-9-14(20)1-2-17(16)24-8-5-13-3-6-22(7-4-13)18(23)25-10-15-11-26-12-21-15/h1-2,9,11-13H,3-8,10H2
InChIKeyRQJBFABCRYCIHQ-UHFFFAOYSA-N
XLogP4.86
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-4-ylmethyl 4-[2-(2-bromo-4-fluorophenoxy)ethyl]piperidine-1-carboxylate?
The IUPAC name of 1,3-thiazol-4-ylmethyl 4-[2-(2-bromo-4-fluorophenoxy)ethyl]piperidine-1-carboxylate (CID 53327565) is 1,3-thiazol-4-ylmethyl 4-[2-(2-bromo-4-fluorophenoxy)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for 1,3-thiazol-4-ylmethyl 4-[2-(2-bromo-4-fluorophenoxy)ethyl]piperidine-1-carboxylate?
The canonical SMILES for 1,3-thiazol-4-ylmethyl 4-[2-(2-bromo-4-fluorophenoxy)ethyl]piperidine-1-carboxylate is O=C(OCc1cscn1)N1CCC(CCOc2ccc(F)cc2Br)CC1.
What is the InChIKey of 1,3-thiazol-4-ylmethyl 4-[2-(2-bromo-4-fluorophenoxy)ethyl]piperidine-1-carboxylate?
The InChIKey is RQJBFABCRYCIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN2O3S/c19-16-9-14(20)1-2-17(16)24-8-5-13-3-6-22(7-4-13)18(23)25-10-15-11-26-12-21-15/h1-2,9,11-13H,3-8,10H2.
What are the key properties of 1,3-thiazol-4-ylmethyl 4-[2-(2-bromo-4-fluorophenoxy)ethyl]piperidine-1-carboxylate?
1,3-thiazol-4-ylmethyl 4-[2-(2-bromo-4-fluorophenoxy)ethyl]piperidine-1-carboxylate has a molecular weight of 443.34 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-4-ylmethyl 4-[2-(2-bromo-4-fluorophenoxy)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 53327565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).