2-[2-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetyl]cyclobutyl]benzonitrile

C25H24N2O3S — CID 143840903

IUPAC2-[2-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetyl]cyclobutyl]benzonitrile
SMILESCc1ccc(-c2nc(CS(=O)CC(=O)C3CCC3c3ccccc3C#N)c(C)o2)cc1
InChIInChI=1S/C25H24N2O3S/c1-16-7-9-18(10-8-16)25-27-23(17(2)30-25)14-31(29)15-24(28)22-12-11-21(22)20-6-4-3-5-19(20)13-26/h3-10,21-22H,11-12,14-15H2,1-2H3
InChIKeyWXSLOTZZLACIDH-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.84
Rot. Bonds7

About 2-[2-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetyl]cyclobutyl]benzonitrile

2-[2-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetyl]cyclobutyl]benzonitrile (PubChem CID 143840903) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[2-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetyl]cyclobutyl]benzonitrile.

Molecular Properties

Compound Name2-[2-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetyl]cyclobutyl]benzonitrile
PubChem CID143840903
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Name2-[2-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetyl]cyclobutyl]benzonitrile
SMILESCc1ccc(-c2nc(CS(=O)CC(=O)C3CCC3c3ccccc3C#N)c(C)o2)cc1
InChIInChI=1S/C25H24N2O3S/c1-16-7-9-18(10-8-16)25-27-23(17(2)30-25)14-31(29)15-24(28)22-12-11-21(22)20-6-4-3-5-19(20)13-26/h3-10,21-22H,11-12,14-15H2,1-2H3
InChIKeyWXSLOTZZLACIDH-UHFFFAOYSA-N
XLogP4.84
TPSA83.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetyl]cyclobutyl]benzonitrile with MolForge

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Related Compounds

2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-cyclopropylacetamide
CID 3644918
ethyl 4-[[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetyl]amino]piperidine-1-carboxylate
CID 24789525
1-(4-benzylpiperazin-1-yl)-2-[(R)-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]ethanone
CID 92662628
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 5308210
2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide
CID 121350678
N-[2-(diethylamino)ethyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 3243327
2-[(R)-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 92662632
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(oxolan-2-ylmethyl)acetamide
CID 5307709
N-[(4-methoxyphenyl)methyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 5309194
1-(4-bromo-3-methylphenyl)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]propan-2-one
CID 161121500
N-(furan-2-ylmethyl)-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 5308291
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(S)-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 99844149

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetyl]cyclobutyl]benzonitrile?
The IUPAC name of 2-[2-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetyl]cyclobutyl]benzonitrile (CID 143840903) is 2-[2-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetyl]cyclobutyl]benzonitrile.
What is the SMILES notation for 2-[2-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetyl]cyclobutyl]benzonitrile?
The canonical SMILES for 2-[2-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetyl]cyclobutyl]benzonitrile is Cc1ccc(-c2nc(CS(=O)CC(=O)C3CCC3c3ccccc3C#N)c(C)o2)cc1.
What is the InChIKey of 2-[2-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetyl]cyclobutyl]benzonitrile?
The InChIKey is WXSLOTZZLACIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-16-7-9-18(10-8-16)25-27-23(17(2)30-25)14-31(29)15-24(28)22-12-11-21(22)20-6-4-3-5-19(20)13-26/h3-10,21-22H,11-12,14-15H2,1-2H3.
What are the key properties of 2-[2-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetyl]cyclobutyl]benzonitrile?
2-[2-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetyl]cyclobutyl]benzonitrile has a molecular weight of 432.55 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetyl]cyclobutyl]benzonitrile is sourced from PubChem (CID 143840903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).