4-[(3,5-dimethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile

C27H24N2OS — CID 142093908

IUPAC4-[(3,5-dimethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile
SMILESCc1cc(C)cc(COC(c2ccc(C#N)c(-c3ccccc3C)c2)c2cncs2)c1
InChIInChI=1S/C27H24N2OS/c1-18-10-19(2)12-21(11-18)16-30-27(26-15-29-17-31-26)22-8-9-23(14-28)25(13-22)24-7-5-4-6-20(24)3/h4-13,15,17,27H,16H2,1-3H3
InChIKeyNJVZEPDTZGQLDP-UHFFFAOYSA-N
MW424.57 g/mol
LogP6.91
Rot. Bonds6

About 4-[(3,5-dimethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile

4-[(3,5-dimethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile (PubChem CID 142093908) has the molecular formula C27H24N2OS and a molecular weight of 424.57 g/mol. Its IUPAC name is 4-[(3,5-dimethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile.

Molecular Properties

Compound Name4-[(3,5-dimethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile
PubChem CID142093908
Molecular FormulaC27H24N2OS
Molecular Weight424.57 g/mol
Exact Mass424.16
IUPAC Name4-[(3,5-dimethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile
SMILESCc1cc(C)cc(COC(c2ccc(C#N)c(-c3ccccc3C)c2)c2cncs2)c1
InChIInChI=1S/C27H24N2OS/c1-18-10-19(2)12-21(11-18)16-30-27(26-15-29-17-31-26)22-8-9-23(14-28)25(13-22)24-7-5-4-6-20(24)3/h4-13,15,17,27H,16H2,1-3H3
InChIKeyNJVZEPDTZGQLDP-UHFFFAOYSA-N
XLogP6.91
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 11212886
CID 11212886
CID 10203097
CID 10203097
CID 21843577
CID 21843577
CID 117640561
CID 117640561
CID 140383246
CID 140383246
CID 140383272
CID 140383272
CID 142093918
CID 142093918
CID 142093978
CID 142093978
CID 142094075
CID 142094075
CID 142094080
CID 142094080
CID 142094090
CID 142094090
CID 142094095
CID 142094095

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile?
The IUPAC name of 4-[(3,5-dimethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile (CID 142093908) is 4-[(3,5-dimethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile.
What is the SMILES notation for 4-[(3,5-dimethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile?
The canonical SMILES for 4-[(3,5-dimethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile is Cc1cc(C)cc(COC(c2ccc(C#N)c(-c3ccccc3C)c2)c2cncs2)c1.
What is the InChIKey of 4-[(3,5-dimethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile?
The InChIKey is NJVZEPDTZGQLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2OS/c1-18-10-19(2)12-21(11-18)16-30-27(26-15-29-17-31-26)22-8-9-23(14-28)25(13-22)24-7-5-4-6-20(24)3/h4-13,15,17,27H,16H2,1-3H3.
What are the key properties of 4-[(3,5-dimethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile?
4-[(3,5-dimethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile has a molecular weight of 424.57 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile is sourced from PubChem (CID 142093908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).