3-(3,5-dimethylphenyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one

C26H22N4O2S — CID 55384871

IUPAC3-(3,5-dimethylphenyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one
SMILESCc1cc(C)cc(-n2c(SC(C)c3nnc(-c4ccccc4)o3)nc3ccccc3c2=O)c1
InChIInChI=1S/C26H22N4O2S/c1-16-13-17(2)15-20(14-16)30-25(31)21-11-7-8-12-22(21)27-26(30)33-18(3)23-28-29-24(32-23)19-9-5-4-6-10-19/h4-15,18H,1-3H3
InChIKeyORLZUFOLEGBDNP-UHFFFAOYSA-N
MW454.56 g/mol
LogP5.91
Rot. Bonds5

About 3-(3,5-dimethylphenyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one

3-(3,5-dimethylphenyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one (PubChem CID 55384871) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one
PubChem CID55384871
Molecular FormulaC26H22N4O2S
Molecular Weight454.56 g/mol
Exact Mass454.15
IUPAC Name3-(3,5-dimethylphenyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one
SMILESCc1cc(C)cc(-n2c(SC(C)c3nnc(-c4ccccc4)o3)nc3ccccc3c2=O)c1
InChIInChI=1S/C26H22N4O2S/c1-16-13-17(2)15-20(14-16)30-25(31)21-11-7-8-12-22(21)27-26(30)33-18(3)23-28-29-24(32-23)19-9-5-4-6-10-19/h4-15,18H,1-3H3
InChIKeyORLZUFOLEGBDNP-UHFFFAOYSA-N
XLogP5.91
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(3,5-dimethylphenyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

2-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-3-propan-2-ylquinazolin-4-one
CID 7628835
3-(2,4-difluorophenyl)-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]quinazolin-4-one
CID 46824343
3-(3,5-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 2647350
3-(3,5-dimethylphenyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 46567463
3-(3,5-dimethylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 46602157
2-[(1R)-1-(2-methylquinazolin-4-yl)sulfanylethyl]-5-phenyl-1,3,4-oxadiazole
CID 7627765
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 16532841
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide
CID 52582277
2-phenyl-5-[1-(2,4,6-trimethylphenyl)sulfanylethyl]-1,3,4-oxadiazole
CID 24633519
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pyrimidin-2-ylpropanamide
CID 55475510
2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 2385702
(2R)-N-(4-acetamidophenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41467449

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(3,5-dimethylphenyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one (CID 55384871) is 3-(3,5-dimethylphenyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(3,5-dimethylphenyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one is Cc1cc(C)cc(-n2c(SC(C)c3nnc(-c4ccccc4)o3)nc3ccccc3c2=O)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one?
The InChIKey is ORLZUFOLEGBDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c1-16-13-17(2)15-20(14-16)30-25(31)21-11-7-8-12-22(21)27-26(30)33-18(3)23-28-29-24(32-23)19-9-5-4-6-10-19/h4-15,18H,1-3H3.
What are the key properties of 3-(3,5-dimethylphenyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one?
3-(3,5-dimethylphenyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one has a molecular weight of 454.56 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 55384871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).