4-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]thiadiazole

C13H15ClN4S — CID 120780143

IUPAC4-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]thiadiazole
SMILESClc1cccc(C2CNCCN2Cc2csnn2)c1
InChIInChI=1S/C13H15ClN4S/c14-11-3-1-2-10(6-11)13-7-15-4-5-18(13)8-12-9-19-17-16-12/h1-3,6,9,13,15H,4-5,7-8H2
InChIKeyMADFZRBNRJFGPP-UHFFFAOYSA-N
MW294.81 g/mol
LogP2.34
Rot. Bonds3

About 4-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]thiadiazole

4-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]thiadiazole (PubChem CID 120780143) has the molecular formula C13H15ClN4S and a molecular weight of 294.81 g/mol. Its IUPAC name is 4-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]thiadiazole.

Molecular Properties

Compound Name4-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]thiadiazole
PubChem CID120780143
Molecular FormulaC13H15ClN4S
Molecular Weight294.81 g/mol
Exact Mass294.07
IUPAC Name4-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]thiadiazole
SMILESClc1cccc(C2CNCCN2Cc2csnn2)c1
InChIInChI=1S/C13H15ClN4S/c14-11-3-1-2-10(6-11)13-7-15-4-5-18(13)8-12-9-19-17-16-12/h1-3,6,9,13,15H,4-5,7-8H2
InChIKeyMADFZRBNRJFGPP-UHFFFAOYSA-N
XLogP2.34
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]thiadiazole?
The IUPAC name of 4-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]thiadiazole (CID 120780143) is 4-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]thiadiazole.
What is the SMILES notation for 4-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]thiadiazole?
The canonical SMILES for 4-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]thiadiazole is Clc1cccc(C2CNCCN2Cc2csnn2)c1.
What is the InChIKey of 4-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]thiadiazole?
The InChIKey is MADFZRBNRJFGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4S/c14-11-3-1-2-10(6-11)13-7-15-4-5-18(13)8-12-9-19-17-16-12/h1-3,6,9,13,15H,4-5,7-8H2.
What are the key properties of 4-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]thiadiazole?
4-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]thiadiazole has a molecular weight of 294.81 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]thiadiazole is sourced from PubChem (CID 120780143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).