4-[[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile

C15H16ClN5S — CID 34143733

IUPAC4-[[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(Cc3nnsc3Cl)CC2)cc1
InChIInChI=1S/C15H16ClN5S/c16-15-14(18-19-22-15)11-21-7-5-20(6-8-21)10-13-3-1-12(9-17)2-4-13/h1-4H,5-8,10-11H2
InChIKeyRSYIYUHSMBEQCB-UHFFFAOYSA-N
MW333.85 g/mol
LogP2.38
Rot. Bonds4

About 4-[[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 34143733) has the molecular formula C15H16ClN5S and a molecular weight of 333.85 g/mol. Its IUPAC name is 4-[[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID34143733
Molecular FormulaC15H16ClN5S
Molecular Weight333.85 g/mol
Exact Mass333.08
IUPAC Name4-[[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(Cc3nnsc3Cl)CC2)cc1
InChIInChI=1S/C15H16ClN5S/c16-15-14(18-19-22-15)11-21-7-5-20(6-8-21)10-13-3-1-12(9-17)2-4-13/h1-4H,5-8,10-11H2
InChIKeyRSYIYUHSMBEQCB-UHFFFAOYSA-N
XLogP2.38
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.85
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile (CID 34143733) is 4-[[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCN(Cc3nnsc3Cl)CC2)cc1.
What is the InChIKey of 4-[[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is RSYIYUHSMBEQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5S/c16-15-14(18-19-22-15)11-21-7-5-20(6-8-21)10-13-3-1-12(9-17)2-4-13/h1-4H,5-8,10-11H2.
What are the key properties of 4-[[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 333.85 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 34143733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).