4-[[5-[(4-phenyl-1,3-thiazol-2-yl)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride

C21H17ClN4S — CID 70342191

IUPAC4-[[5-[(4-phenyl-1,3-thiazol-2-yl)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cn2cncc2Cc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C21H16N4S.ClH/c22-11-16-6-8-17(9-7-16)13-25-15-23-12-19(25)10-21-24-20(14-26-21)18-4-2-1-3-5-18;/h1-9,12,14-15H,10,13H2;1H
InChIKeyQTYWHDDGBHJNIJ-UHFFFAOYSA-N
MW392.92 g/mol
LogP4.94
Rot. Bonds5

About 4-[[5-[(4-phenyl-1,3-thiazol-2-yl)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride

4-[[5-[(4-phenyl-1,3-thiazol-2-yl)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride (PubChem CID 70342191) has the molecular formula C21H17ClN4S and a molecular weight of 392.92 g/mol. Its IUPAC name is 4-[[5-[(4-phenyl-1,3-thiazol-2-yl)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[5-[(4-phenyl-1,3-thiazol-2-yl)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
PubChem CID70342191
Molecular FormulaC21H17ClN4S
Molecular Weight392.92 g/mol
Exact Mass392.09
IUPAC Name4-[[5-[(4-phenyl-1,3-thiazol-2-yl)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cn2cncc2Cc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C21H16N4S.ClH/c22-11-16-6-8-17(9-7-16)13-25-15-23-12-19(25)10-21-24-20(14-26-21)18-4-2-1-3-5-18;/h1-9,12,14-15H,10,13H2;1H
InChIKeyQTYWHDDGBHJNIJ-UHFFFAOYSA-N
XLogP4.94
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.92
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-phenyl-1,3-thiazol-2-yl)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[[5-[(4-phenyl-1,3-thiazol-2-yl)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride (CID 70342191) is 4-[[5-[(4-phenyl-1,3-thiazol-2-yl)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[5-[(4-phenyl-1,3-thiazol-2-yl)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[[5-[(4-phenyl-1,3-thiazol-2-yl)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride is Cl.N#Cc1ccc(Cn2cncc2Cc2nc(-c3ccccc3)cs2)cc1.
What is the InChIKey of 4-[[5-[(4-phenyl-1,3-thiazol-2-yl)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
The InChIKey is QTYWHDDGBHJNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4S.ClH/c22-11-16-6-8-17(9-7-16)13-25-15-23-12-19(25)10-21-24-20(14-26-21)18-4-2-1-3-5-18;/h1-9,12,14-15H,10,13H2;1H.
What are the key properties of 4-[[5-[(4-phenyl-1,3-thiazol-2-yl)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
4-[[5-[(4-phenyl-1,3-thiazol-2-yl)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride has a molecular weight of 392.92 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-phenyl-1,3-thiazol-2-yl)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 70342191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).