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

C28H25N3O3S — CID 46297619

IUPAC3-[(4-methoxyphenyl)methyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc(Cn2c(SCc3nc(-c4ccc(C)cc4)oc3C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C28H25N3O3S/c1-18-8-12-21(13-9-18)26-29-25(19(2)34-26)17-35-28-30-24-7-5-4-6-23(24)27(32)31(28)16-20-10-14-22(33-3)15-11-20/h4-15H,16-17H2,1-3H3
InChIKeyCRRHJDLGKRRXGQ-UHFFFAOYSA-N
MW483.59 g/mol
LogP6.02
Rot. Bonds7

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

3-[(4-methoxyphenyl)methyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one (PubChem CID 46297619) has the molecular formula C28H25N3O3S and a molecular weight of 483.59 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one
PubChem CID46297619
Molecular FormulaC28H25N3O3S
Molecular Weight483.59 g/mol
Exact Mass483.16
IUPAC Name3-[(4-methoxyphenyl)methyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc(Cn2c(SCc3nc(-c4ccc(C)cc4)oc3C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C28H25N3O3S/c1-18-8-12-21(13-9-18)26-29-25(19(2)34-26)17-35-28-30-24-7-5-4-6-23(24)27(32)31(28)16-20-10-14-22(33-3)15-11-20/h4-15H,16-17H2,1-3H3
InChIKeyCRRHJDLGKRRXGQ-UHFFFAOYSA-N
XLogP6.02
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-[(3,4-dimethoxyphenyl)methyl]-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 55504943
3-(4-methoxyphenyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one
CID 46297542
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 46297652
3-ethyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 46297490
3-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365410
3-[(4-methoxyphenyl)methyl]-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 98485309
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one
CID 46297519
3-[(4-methoxyphenyl)methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 31057143
3-[(4-methoxyphenyl)methyl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]quinazolin-4-one
CID 55324754
2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 51365422
2-[[2-(4-ethoxy-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-ethylquinazolin-4-one
CID 30844966

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one (CID 46297619) is 3-[(4-methoxyphenyl)methyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one is COc1ccc(Cn2c(SCc3nc(-c4ccc(C)cc4)oc3C)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one?
The InChIKey is CRRHJDLGKRRXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3S/c1-18-8-12-21(13-9-18)26-29-25(19(2)34-26)17-35-28-30-24-7-5-4-6-23(24)27(32)31(28)16-20-10-14-22(33-3)15-11-20/h4-15H,16-17H2,1-3H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one?
3-[(4-methoxyphenyl)methyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one has a molecular weight of 483.59 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 46297619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).