2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-3-propan-2-ylquinazolin-4-one

C22H20FN3O2S — CID 8849026

IUPAC2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-3-propan-2-ylquinazolin-4-one
SMILESCc1c(CSc2nc3ccccc3c(=O)n2C(C)C)noc1-c1ccc(F)cc1
InChIInChI=1S/C22H20FN3O2S/c1-13(2)26-21(27)17-6-4-5-7-18(17)24-22(26)29-12-19-14(3)20(28-25-19)15-8-10-16(23)11-9-15/h4-11,13H,12H2,1-3H3
InChIKeySTMBNBHRUODQIL-UHFFFAOYSA-N
MW409.49 g/mol
LogP5.37
Rot. Bonds5

About 2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-3-propan-2-ylquinazolin-4-one

2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-3-propan-2-ylquinazolin-4-one (PubChem CID 8849026) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-3-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-3-propan-2-ylquinazolin-4-one
PubChem CID8849026
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-3-propan-2-ylquinazolin-4-one
SMILESCc1c(CSc2nc3ccccc3c(=O)n2C(C)C)noc1-c1ccc(F)cc1
InChIInChI=1S/C22H20FN3O2S/c1-13(2)26-21(27)17-6-4-5-7-18(17)24-22(26)29-12-19-14(3)20(28-25-19)15-8-10-16(23)11-9-15/h4-11,13H,12H2,1-3H3
InChIKeySTMBNBHRUODQIL-UHFFFAOYSA-N
XLogP5.37
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-3-propan-2-ylquinazolin-4-one with MolForge

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Related Compounds

2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-propan-2-ylquinazolin-4-one
CID 8532621
2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-propan-2-ylquinazolin-4-one
CID 60564006
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one
CID 7500834
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-[(1S)-1-phenylethyl]quinazolin-4-one
CID 8951967
N-(5-methyl-1,2-oxazol-3-yl)-3-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 51223118
3-propan-2-yl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one
CID 60526435
N-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetyl]furan-2-carboxamide
CID 17417257
3-propan-2-yl-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 8807295
N-[(1R)-1-(furan-2-yl)ethyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide
CID 8807414
3-butan-2-yl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 42941116
(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanenitrile
CID 7427802
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylquinazolin-4-one
CID 91811154

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-3-propan-2-ylquinazolin-4-one?
The IUPAC name of 2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-3-propan-2-ylquinazolin-4-one (CID 8849026) is 2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-3-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-3-propan-2-ylquinazolin-4-one?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-3-propan-2-ylquinazolin-4-one is Cc1c(CSc2nc3ccccc3c(=O)n2C(C)C)noc1-c1ccc(F)cc1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-3-propan-2-ylquinazolin-4-one?
The InChIKey is STMBNBHRUODQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-13(2)26-21(27)17-6-4-5-7-18(17)24-22(26)29-12-19-14(3)20(28-25-19)15-8-10-16(23)11-9-15/h4-11,13H,12H2,1-3H3.
What are the key properties of 2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-3-propan-2-ylquinazolin-4-one?
2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-3-propan-2-ylquinazolin-4-one has a molecular weight of 409.49 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-3-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 8849026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).