2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[2-(4-fluorophenyl)ethyl]quinazolin-4-one

C22H20FN3O2S — CID 4782393

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[2-(4-fluorophenyl)ethyl]quinazolin-4-one
SMILESCc1noc(C)c1CSc1nc2ccccc2c(=O)n1CCc1ccc(F)cc1
InChIInChI=1S/C22H20FN3O2S/c1-14-19(15(2)28-25-14)13-29-22-24-20-6-4-3-5-18(20)21(27)26(22)12-11-16-7-9-17(23)10-8-16/h3-10H,11-13H2,1-2H3
InChIKeyBVQXRNCJJIFCNH-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.68
Rot. Bonds6

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[2-(4-fluorophenyl)ethyl]quinazolin-4-one

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[2-(4-fluorophenyl)ethyl]quinazolin-4-one (PubChem CID 4782393) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[2-(4-fluorophenyl)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[2-(4-fluorophenyl)ethyl]quinazolin-4-one
PubChem CID4782393
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[2-(4-fluorophenyl)ethyl]quinazolin-4-one
SMILESCc1noc(C)c1CSc1nc2ccccc2c(=O)n1CCc1ccc(F)cc1
InChIInChI=1S/C22H20FN3O2S/c1-14-19(15(2)28-25-14)13-29-22-24-20-6-4-3-5-18(20)21(27)26(22)12-11-16-7-9-17(23)10-8-16/h3-10H,11-13H2,1-2H3
InChIKeyBVQXRNCJJIFCNH-UHFFFAOYSA-N
XLogP4.68
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[2-(4-fluorophenyl)ethyl]quinazolin-4-one with MolForge

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Related Compounds

2-[(3-isoxazolylmethyl)thio]-3-methyl-4(3H)-quinazolinone
CID 712010
2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid
CID 2082651
(5-Methyl-3-phenyl-1,2-oxazol-4-yl)-(2-phenylimino-1,3-thiazinan-3-yl)methanone
CID 2091469
2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2376084
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2557016
[3-(Cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
CID 2572768
(3-Ethyl-5-methyl-1,2-oxazol-4-yl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone
CID 24981679
2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2102674
3-(4-Chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 2371694
3-(2,4-Difluorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 2371696
2-[(3,5-Dimethylisoxazol-4-yl)methylthio]-3-phenyl-quinazolin-4-one
CID 2373306
2-(1,2-Oxazol-3-ylmethylsulfanyl)-3-propylquinazolin-4-one
CID 2574187

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[2-(4-fluorophenyl)ethyl]quinazolin-4-one?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[2-(4-fluorophenyl)ethyl]quinazolin-4-one (CID 4782393) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[2-(4-fluorophenyl)ethyl]quinazolin-4-one.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[2-(4-fluorophenyl)ethyl]quinazolin-4-one?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[2-(4-fluorophenyl)ethyl]quinazolin-4-one is Cc1noc(C)c1CSc1nc2ccccc2c(=O)n1CCc1ccc(F)cc1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[2-(4-fluorophenyl)ethyl]quinazolin-4-one?
The InChIKey is BVQXRNCJJIFCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-14-19(15(2)28-25-14)13-29-22-24-20-6-4-3-5-18(20)21(27)26(22)12-11-16-7-9-17(23)10-8-16/h3-10H,11-13H2,1-2H3.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[2-(4-fluorophenyl)ethyl]quinazolin-4-one?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[2-(4-fluorophenyl)ethyl]quinazolin-4-one has a molecular weight of 409.49 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[2-(4-fluorophenyl)ethyl]quinazolin-4-one is sourced from PubChem (CID 4782393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).