3-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one

C25H19ClN4O2S — CID 38827455

IUPAC3-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
SMILESCc1ccc(-c2nnc(CSc3nc4ccccc4c(=O)n3Cc3ccccc3Cl)o2)cc1
InChIInChI=1S/C25H19ClN4O2S/c1-16-10-12-17(13-11-16)23-29-28-22(32-23)15-33-25-27-21-9-5-3-7-19(21)24(31)30(25)14-18-6-2-4-8-20(18)26/h2-13H,14-15H2,1H3
InChIKeyYNBKHLLIXJEOLH-UHFFFAOYSA-N
MW474.97 g/mol
LogP5.75
Rot. Bonds6

About 3-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one

3-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one (PubChem CID 38827455) has the molecular formula C25H19ClN4O2S and a molecular weight of 474.97 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
PubChem CID38827455
Molecular FormulaC25H19ClN4O2S
Molecular Weight474.97 g/mol
Exact Mass474.09
IUPAC Name3-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
SMILESCc1ccc(-c2nnc(CSc3nc4ccccc4c(=O)n3Cc3ccccc3Cl)o2)cc1
InChIInChI=1S/C25H19ClN4O2S/c1-16-10-12-17(13-11-16)23-29-28-22(32-23)15-33-25-27-21-9-5-3-7-19(21)24(31)30(25)14-18-6-2-4-8-20(18)26/h2-13H,14-15H2,1H3
InChIKeyYNBKHLLIXJEOLH-UHFFFAOYSA-N
XLogP5.75
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.97
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

3-(3-methylbutyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38833095
3-(3-chloro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38833466
3-(3-methoxypropyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38833214
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 39803813
2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 51365254
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 9407358
3-cyclopropyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38838885
3-(3,5-dimethylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 46602157
3-(3,4-dimethylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 46602148
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 30110365
3-(3,5-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 2647350
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one (CID 38827455) is 3-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one is Cc1ccc(-c2nnc(CSc3nc4ccccc4c(=O)n3Cc3ccccc3Cl)o2)cc1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one?
The InChIKey is YNBKHLLIXJEOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O2S/c1-16-10-12-17(13-11-16)23-29-28-22(32-23)15-33-25-27-21-9-5-3-7-19(21)24(31)30(25)14-18-6-2-4-8-20(18)26/h2-13H,14-15H2,1H3.
What are the key properties of 3-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one?
3-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one has a molecular weight of 474.97 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 38827455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).