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

C17H21BrN4O3S — CID 142759928

IUPACethyl 4-[2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCN2CCN(c3nnc(Br)s3)CC2)cc1
InChIInChI=1S/C17H21BrN4O3S/c1-2-24-15(23)13-3-5-14(6-4-13)25-12-11-21-7-9-22(10-8-21)17-20-19-16(18)26-17/h3-6H,2,7-12H2,1H3
InChIKeyWXLTUJUUKUKHFA-UHFFFAOYSA-N
MW441.35 g/mol
LogP2.68
Rot. Bonds7

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

ethyl 4-[2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethoxy]benzoate (PubChem CID 142759928) has the molecular formula C17H21BrN4O3S and a molecular weight of 441.35 g/mol. Its IUPAC name is ethyl 4-[2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethoxy]benzoate
PubChem CID142759928
Molecular FormulaC17H21BrN4O3S
Molecular Weight441.35 g/mol
Exact Mass440.05
IUPAC Nameethyl 4-[2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCN2CCN(c3nnc(Br)s3)CC2)cc1
InChIInChI=1S/C17H21BrN4O3S/c1-2-24-15(23)13-3-5-14(6-4-13)25-12-11-21-7-9-22(10-8-21)17-20-19-16(18)26-17/h3-6H,2,7-12H2,1H3
InChIKeyWXLTUJUUKUKHFA-UHFFFAOYSA-N
XLogP2.68
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[2-[1-(5-bromo-1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate
CID 67836442
ethyl 4-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]benzoate
CID 19773562
ethyl 4-[2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]ethoxy]benzoate
CID 142759916
ethyl 4-[3-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]propoxy]benzoate
CID 14989315
5-[4-(2-phenoxyethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-amine
CID 146040653
ethyl 6-[4-(3-phenoxypropyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55579197
ethyl 4-[2-[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate
CID 142759915
1-[4-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]phenyl]ethanone
CID 8591809
ethyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
CID 141462243
ethyl 4-[2-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]ethoxy]benzoate
CID 142759936
(4-hexoxyphenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108753270
4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22137456

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethoxy]benzoate?
The IUPAC name of ethyl 4-[2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethoxy]benzoate (CID 142759928) is ethyl 4-[2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethoxy]benzoate?
The canonical SMILES for ethyl 4-[2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethoxy]benzoate is CCOC(=O)c1ccc(OCCN2CCN(c3nnc(Br)s3)CC2)cc1.
What is the InChIKey of ethyl 4-[2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethoxy]benzoate?
The InChIKey is WXLTUJUUKUKHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O3S/c1-2-24-15(23)13-3-5-14(6-4-13)25-12-11-21-7-9-22(10-8-21)17-20-19-16(18)26-17/h3-6H,2,7-12H2,1H3.
What are the key properties of ethyl 4-[2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethoxy]benzoate?
ethyl 4-[2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethoxy]benzoate has a molecular weight of 441.35 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethoxy]benzoate is sourced from PubChem (CID 142759928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).