ethyl 4-[2-[1-(5-bromo-1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate

C18H22BrN3O3S — CID 67836442

IUPACethyl 4-[2-[1-(5-bromo-1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCC2CCN(c3nnc(Br)s3)CC2)cc1
InChIInChI=1S/C18H22BrN3O3S/c1-2-24-16(23)14-3-5-15(6-4-14)25-12-9-13-7-10-22(11-8-13)18-21-20-17(19)26-18/h3-6,13H,2,7-12H2,1H3
InChIKeyQJNOMCLFXXDRBD-UHFFFAOYSA-N
MW440.36 g/mol
LogP4.16
Rot. Bonds7

About ethyl 4-[2-[1-(5-bromo-1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate

ethyl 4-[2-[1-(5-bromo-1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate (PubChem CID 67836442) has the molecular formula C18H22BrN3O3S and a molecular weight of 440.36 g/mol. Its IUPAC name is ethyl 4-[2-[1-(5-bromo-1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[1-(5-bromo-1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate
PubChem CID67836442
Molecular FormulaC18H22BrN3O3S
Molecular Weight440.36 g/mol
Exact Mass439.06
IUPAC Nameethyl 4-[2-[1-(5-bromo-1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCC2CCN(c3nnc(Br)s3)CC2)cc1
InChIInChI=1S/C18H22BrN3O3S/c1-2-24-16(23)14-3-5-15(6-4-14)25-12-9-13-7-10-22(11-8-13)18-21-20-17(19)26-18/h3-6,13H,2,7-12H2,1H3
InChIKeyQJNOMCLFXXDRBD-UHFFFAOYSA-N
XLogP4.16
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[2-[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate
CID 142759915
ethyl 4-[2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethoxy]benzoate
CID 142759928
ethyl 4-[2-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]ethoxy]benzoate
CID 142759936
ethyl 4-[2-[1-(1,2-benzothiazol-3-yl)piperidin-4-yl]ethoxy]benzoate
CID 67836658
ethyl 4-[2-[1-(propan-2-ylcarbamoyl)piperidin-4-yl]ethoxy]benzoate
CID 66851471
ethyl 2-[4-[2-[4-(ethoxyiminomethyl)phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylate
CID 5273126
ethyl 4-[2-(2,3-dimethoxy-1,4-dioxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)ethoxy]benzoate
CID 18348580
ethyl 4-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]benzoate
CID 14989326
N-methoxy-1-[4-[2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]phenyl]methanimine
CID 87905257
ethyl 4-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]benzoate
CID 18670369
ethyl 4-(2-piperidin-2-ylethoxy)benzoate;hydrochloride
CID 56829802
ethyl 4-[2-(2-cyano-3-oxocyclopentyl)ethoxy]benzoate
CID 10424937

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-(5-bromo-1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate?
The IUPAC name of ethyl 4-[2-[1-(5-bromo-1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate (CID 67836442) is ethyl 4-[2-[1-(5-bromo-1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-[1-(5-bromo-1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate?
The canonical SMILES for ethyl 4-[2-[1-(5-bromo-1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate is CCOC(=O)c1ccc(OCCC2CCN(c3nnc(Br)s3)CC2)cc1.
What is the InChIKey of ethyl 4-[2-[1-(5-bromo-1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate?
The InChIKey is QJNOMCLFXXDRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3S/c1-2-24-16(23)14-3-5-15(6-4-14)25-12-9-13-7-10-22(11-8-13)18-21-20-17(19)26-18/h3-6,13H,2,7-12H2,1H3.
What are the key properties of ethyl 4-[2-[1-(5-bromo-1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate?
ethyl 4-[2-[1-(5-bromo-1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate has a molecular weight of 440.36 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[1-(5-bromo-1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate is sourced from PubChem (CID 67836442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).