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

C13H16Cl2N4S — CID 120780142

IUPAC4-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]thiadiazole;hydrochloride
SMILESCl.Clc1cccc(C2CNCCN2Cc2csnn2)c1
InChIInChI=1S/C13H15ClN4S.ClH/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;1H
InChIKeyLEQWSCJSUWQAMZ-UHFFFAOYSA-N
MW331.27 g/mol
LogP2.76
Rot. Bonds3

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

4-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]thiadiazole;hydrochloride (PubChem CID 120780142) has the molecular formula C13H16Cl2N4S and a molecular weight of 331.27 g/mol. Its IUPAC name is 4-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]thiadiazole;hydrochloride.

Molecular Properties

Compound Name4-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]thiadiazole;hydrochloride
PubChem CID120780142
Molecular FormulaC13H16Cl2N4S
Molecular Weight331.27 g/mol
Exact Mass330.05
IUPAC Name4-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]thiadiazole;hydrochloride
SMILESCl.Clc1cccc(C2CNCCN2Cc2csnn2)c1
InChIInChI=1S/C13H15ClN4S.ClH/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;1H
InChIKeyLEQWSCJSUWQAMZ-UHFFFAOYSA-N
XLogP2.76
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chlorophenyl)-N-[(5-chlorothiadiazol-4-yl)methyl]-N-methylmethanamine
CID 47013665
N-[(3-chlorophenyl)methyl]-N-[(5-chlorothiadiazol-4-yl)methyl]propan-2-amine
CID 52274516
4-[(4-Benzylpiperazin-1-yl)methyl]-5-chlorothiadiazole
CID 43407815
1-(3-chloro-4-fluorophenyl)-N-(thiadiazol-4-ylmethyl)methanamine
CID 62537756
5-Chloro-4-[[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]thiadiazole
CID 75387893
5-chloro-4-[[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]thiadiazole
CID 97240825
5-chloro-4-[[4-[(1R)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]thiadiazole
CID 97240826
2-(2-chloro-5-fluorophenyl)-N-ethyl-1-(thiadiazol-4-yl)ethanamine
CID 102622713
2-(2-chloro-5-fluorophenyl)-N-methyl-1-(thiadiazol-4-yl)ethanamine
CID 102622790
N-[2-(2-chloro-5-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine
CID 102623023
N-[2-(3-chloro-2-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine
CID 102866789
2-(3-chloro-2-fluorophenyl)-N-methyl-1-(thiadiazol-4-yl)ethanamine
CID 102866905

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]thiadiazole;hydrochloride?
The IUPAC name of 4-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]thiadiazole;hydrochloride (CID 120780142) is 4-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]thiadiazole;hydrochloride.
What is the SMILES notation for 4-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]thiadiazole;hydrochloride?
The canonical SMILES for 4-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]thiadiazole;hydrochloride is Cl.Clc1cccc(C2CNCCN2Cc2csnn2)c1.
What is the InChIKey of 4-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]thiadiazole;hydrochloride?
The InChIKey is LEQWSCJSUWQAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4S.ClH/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;1H.
What are the key properties of 4-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]thiadiazole;hydrochloride?
4-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]thiadiazole;hydrochloride has a molecular weight of 331.27 g/mol, XLogP of 2.76, 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;hydrochloride is sourced from PubChem (CID 120780142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).