2-(4-chlorophenoxy)-1-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]ethanone

C16H17ClN4O3S2 — CID 55888045

IUPAC2-(4-chlorophenoxy)-1-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(C(=O)CSc2nncs2)CC1
InChIInChI=1S/C16H17ClN4O3S2/c17-12-1-3-13(4-2-12)24-9-14(22)20-5-7-21(8-6-20)15(23)10-25-16-19-18-11-26-16/h1-4,11H,5-10H2
InChIKeyXIZQZFCYBSPLFI-UHFFFAOYSA-N
MW412.92 g/mol
LogP2.03
Rot. Bonds6

About 2-(4-chlorophenoxy)-1-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]ethanone

2-(4-chlorophenoxy)-1-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]ethanone (PubChem CID 55888045) has the molecular formula C16H17ClN4O3S2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]ethanone
PubChem CID55888045
Molecular FormulaC16H17ClN4O3S2
Molecular Weight412.92 g/mol
Exact Mass412.04
IUPAC Name2-(4-chlorophenoxy)-1-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(C(=O)CSc2nncs2)CC1
InChIInChI=1S/C16H17ClN4O3S2/c17-12-1-3-13(4-2-12)24-9-14(22)20-5-7-21(8-6-20)15(23)10-25-16-19-18-11-26-16/h1-4,11H,5-10H2
InChIKeyXIZQZFCYBSPLFI-UHFFFAOYSA-N
XLogP2.03
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(4-chlorophenoxy)-1-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

N-[2-(4-chlorophenoxy)ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 40749903
2-(1,3,4-thiadiazol-2-ylsulfanyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 55851667
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
2-(4-chlorophenoxy)-1-[4-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]ethanone
CID 55888170
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 40749869
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 46100506
2-(4-chlorophenoxy)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121186881
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547312
2-(4-chlorophenoxy)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone;hydrochloride
CID 71782661
1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 55824722
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 2471499
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]ethanone (CID 55888045) is 2-(4-chlorophenoxy)-1-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]ethanone is O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)CSc2nncs2)CC1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]ethanone?
The InChIKey is XIZQZFCYBSPLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3S2/c17-12-1-3-13(4-2-12)24-9-14(22)20-5-7-21(8-6-20)15(23)10-25-16-19-18-11-26-16/h1-4,11H,5-10H2.
What are the key properties of 2-(4-chlorophenoxy)-1-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]ethanone has a molecular weight of 412.92 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55888045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).