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

C22H22N2S — CID 57143138

IUPAC2-[4-[(4-butyl-2-methyl-1,3-thiazol-5-yl)methyl]phenyl]benzonitrile
SMILESCCCCc1nc(C)sc1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C22H22N2S/c1-3-4-9-21-22(25-16(2)24-21)14-17-10-12-18(13-11-17)20-8-6-5-7-19(20)15-23/h5-8,10-13H,3-4,9,14H2,1-2H3
InChIKeyYOBLZJMERNYWLI-UHFFFAOYSA-N
MW346.50 g/mol
LogP5.92
Rot. Bonds6

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

2-[4-[(4-butyl-2-methyl-1,3-thiazol-5-yl)methyl]phenyl]benzonitrile (PubChem CID 57143138) has the molecular formula C22H22N2S and a molecular weight of 346.50 g/mol. Its IUPAC name is 2-[4-[(4-butyl-2-methyl-1,3-thiazol-5-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(4-butyl-2-methyl-1,3-thiazol-5-yl)methyl]phenyl]benzonitrile
PubChem CID57143138
Molecular FormulaC22H22N2S
Molecular Weight346.50 g/mol
Exact Mass346.15
IUPAC Name2-[4-[(4-butyl-2-methyl-1,3-thiazol-5-yl)methyl]phenyl]benzonitrile
SMILESCCCCc1nc(C)sc1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C22H22N2S/c1-3-4-9-21-22(25-16(2)24-21)14-17-10-12-18(13-11-17)20-8-6-5-7-19(20)15-23/h5-8,10-13H,3-4,9,14H2,1-2H3
InChIKeyYOBLZJMERNYWLI-UHFFFAOYSA-N
XLogP5.92
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.50
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(4-butyl-2-methyl-1,3-thiazol-5-yl)methyl]phenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-butyl-2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole
CID 57231235
2-[4-[(4-butyl-6-ethenyl-2-methylpyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 67941130
2-[4-[(2-amino-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 135703306
2-[4-[[4-butyl-2-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 66706113
2-[4-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzonitrile
CID 22627059
2-[4-[(3-ethylquinoxalin-2-yl)methyl]phenyl]benzonitrile
CID 139631641
2-[4-[[4-butyl-2-methyl-1-(1,2-oxazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 66706070
2-[4-[[4-butyl-1-(3-hydroxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460522
2-[4-[[4-butyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460137
2-[4-[[4-butyl-2-methyl-1-[(5-methyl-1-benzothiophen-2-yl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57480131
2-[4-[[4-butyl-1-(2-hydroxy-2-phenylethyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 70852521
2-[4-[[4-butyl-1-(4-ethoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460585

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-butyl-2-methyl-1,3-thiazol-5-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(4-butyl-2-methyl-1,3-thiazol-5-yl)methyl]phenyl]benzonitrile (CID 57143138) is 2-[4-[(4-butyl-2-methyl-1,3-thiazol-5-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(4-butyl-2-methyl-1,3-thiazol-5-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(4-butyl-2-methyl-1,3-thiazol-5-yl)methyl]phenyl]benzonitrile is CCCCc1nc(C)sc1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[(4-butyl-2-methyl-1,3-thiazol-5-yl)methyl]phenyl]benzonitrile?
The InChIKey is YOBLZJMERNYWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2S/c1-3-4-9-21-22(25-16(2)24-21)14-17-10-12-18(13-11-17)20-8-6-5-7-19(20)15-23/h5-8,10-13H,3-4,9,14H2,1-2H3.
What are the key properties of 2-[4-[(4-butyl-2-methyl-1,3-thiazol-5-yl)methyl]phenyl]benzonitrile?
2-[4-[(4-butyl-2-methyl-1,3-thiazol-5-yl)methyl]phenyl]benzonitrile has a molecular weight of 346.50 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-butyl-2-methyl-1,3-thiazol-5-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 57143138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).