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

C25H20N2OS — CID 91149385

IUPAC4-[3-methyl-4-[[4-methyl-2-(1,3-thiazol-4-yl)phenoxy]methyl]phenyl]benzonitrile
SMILESCc1ccc(OCc2ccc(-c3ccc(C#N)cc3)cc2C)c(-c2cscn2)c1
InChIInChI=1S/C25H20N2OS/c1-17-3-10-25(23(11-17)24-15-29-16-27-24)28-14-22-9-8-21(12-18(22)2)20-6-4-19(13-26)5-7-20/h3-12,15-16H,14H2,1-2H3
InChIKeyAIKCTPUTVAZNHI-UHFFFAOYSA-N
MW396.52 g/mol
LogP6.54
Rot. Bonds5

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

4-[3-methyl-4-[[4-methyl-2-(1,3-thiazol-4-yl)phenoxy]methyl]phenyl]benzonitrile (PubChem CID 91149385) has the molecular formula C25H20N2OS and a molecular weight of 396.52 g/mol. Its IUPAC name is 4-[3-methyl-4-[[4-methyl-2-(1,3-thiazol-4-yl)phenoxy]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-methyl-4-[[4-methyl-2-(1,3-thiazol-4-yl)phenoxy]methyl]phenyl]benzonitrile
PubChem CID91149385
Molecular FormulaC25H20N2OS
Molecular Weight396.52 g/mol
Exact Mass396.13
IUPAC Name4-[3-methyl-4-[[4-methyl-2-(1,3-thiazol-4-yl)phenoxy]methyl]phenyl]benzonitrile
SMILESCc1ccc(OCc2ccc(-c3ccc(C#N)cc3)cc2C)c(-c2cscn2)c1
InChIInChI=1S/C25H20N2OS/c1-17-3-10-25(23(11-17)24-15-29-16-27-24)28-14-22-9-8-21(12-18(22)2)20-6-4-19(13-26)5-7-20/h3-12,15-16H,14H2,1-2H3
InChIKeyAIKCTPUTVAZNHI-UHFFFAOYSA-N
XLogP6.54
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.52
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481611
1-[6-[2-[[4-(4-cyanophenyl)-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 68873160
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
4-[4-(bromomethyl)-3-methylphenyl]benzonitrile
CID 143812955
4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665839
4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481490
4-[(2-amino-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114478962
4-[(2-amino-3-pyridinyl)oxymethyl]-3-methylbenzonitrile
CID 114478972
4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114481493
4-[[2-[(4-cyanophenyl)methoxy]-4-methylphenoxy]methyl]benzonitrile
CID 143291825
4-[(2-bromo-4-methylphenoxy)methyl]benzonitrile
CID 22688388
4-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114479466

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-4-[[4-methyl-2-(1,3-thiazol-4-yl)phenoxy]methyl]phenyl]benzonitrile?
The IUPAC name of 4-[3-methyl-4-[[4-methyl-2-(1,3-thiazol-4-yl)phenoxy]methyl]phenyl]benzonitrile (CID 91149385) is 4-[3-methyl-4-[[4-methyl-2-(1,3-thiazol-4-yl)phenoxy]methyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-methyl-4-[[4-methyl-2-(1,3-thiazol-4-yl)phenoxy]methyl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-methyl-4-[[4-methyl-2-(1,3-thiazol-4-yl)phenoxy]methyl]phenyl]benzonitrile is Cc1ccc(OCc2ccc(-c3ccc(C#N)cc3)cc2C)c(-c2cscn2)c1.
What is the InChIKey of 4-[3-methyl-4-[[4-methyl-2-(1,3-thiazol-4-yl)phenoxy]methyl]phenyl]benzonitrile?
The InChIKey is AIKCTPUTVAZNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2OS/c1-17-3-10-25(23(11-17)24-15-29-16-27-24)28-14-22-9-8-21(12-18(22)2)20-6-4-19(13-26)5-7-20/h3-12,15-16H,14H2,1-2H3.
What are the key properties of 4-[3-methyl-4-[[4-methyl-2-(1,3-thiazol-4-yl)phenoxy]methyl]phenyl]benzonitrile?
4-[3-methyl-4-[[4-methyl-2-(1,3-thiazol-4-yl)phenoxy]methyl]phenyl]benzonitrile has a molecular weight of 396.52 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-4-[[4-methyl-2-(1,3-thiazol-4-yl)phenoxy]methyl]phenyl]benzonitrile is sourced from PubChem (CID 91149385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).