4-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile

C25H22N4O2S2 — CID 46573113

IUPAC4-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
SMILESCC(C)(C)c1ccc(-c2nnc(SCC(=O)C(C#N)c3nc(-c4ccccc4)cs3)o2)cc1
InChIInChI=1S/C25H22N4O2S2/c1-25(2,3)18-11-9-17(10-12-18)22-28-29-24(31-22)33-15-21(30)19(13-26)23-27-20(14-32-23)16-7-5-4-6-8-16/h4-12,14,19H,15H2,1-3H3
InChIKeyPKLYEAKMZHJNLG-UHFFFAOYSA-N
MW474.61 g/mol
LogP6.13
Rot. Bonds7

About 4-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile

4-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile (PubChem CID 46573113) has the molecular formula C25H22N4O2S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 4-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile.

Molecular Properties

Compound Name4-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
PubChem CID46573113
Molecular FormulaC25H22N4O2S2
Molecular Weight474.61 g/mol
Exact Mass474.12
IUPAC Name4-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
SMILESCC(C)(C)c1ccc(-c2nnc(SCC(=O)C(C#N)c3nc(-c4ccccc4)cs3)o2)cc1
InChIInChI=1S/C25H22N4O2S2/c1-25(2,3)18-11-9-17(10-12-18)22-28-29-24(31-22)33-15-21(30)19(13-26)23-27-20(14-32-23)16-7-5-4-6-8-16/h4-12,14,19H,15H2,1-3H3
InChIKeyPKLYEAKMZHJNLG-UHFFFAOYSA-N
XLogP6.13
TPSA92.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile 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

(2R)-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8953573
4-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 134010528
3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-4-(1-propan-2-yltetrazol-5-yl)sulfanylbutanenitrile
CID 51245338
4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 46643824
4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 55479429
4-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 4809244
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide
CID 3147952
4-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 55536140
4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 46572992
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 78802214
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 7562672
3-oxo-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 55476156

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile?
The IUPAC name of 4-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile (CID 46573113) is 4-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile.
What is the SMILES notation for 4-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile?
The canonical SMILES for 4-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile is CC(C)(C)c1ccc(-c2nnc(SCC(=O)C(C#N)c3nc(-c4ccccc4)cs3)o2)cc1.
What is the InChIKey of 4-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile?
The InChIKey is PKLYEAKMZHJNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S2/c1-25(2,3)18-11-9-17(10-12-18)22-28-29-24(31-22)33-15-21(30)19(13-26)23-27-20(14-32-23)16-7-5-4-6-8-16/h4-12,14,19H,15H2,1-3H3.
What are the key properties of 4-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile?
4-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile has a molecular weight of 474.61 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile is sourced from PubChem (CID 46573113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).