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

C21H17F2N3O3S — CID 4982606

IUPAC3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
SMILESCc1noc(C)c1CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H17F2N3O3S/c1-12-17(13(2)29-25-12)11-30-21-24-18-6-4-3-5-16(18)19(27)26(21)14-7-9-15(10-8-14)28-20(22)23/h3-10,20H,11H2,1-2H3
InChIKeyPKDQSPUBGPJISH-UHFFFAOYSA-N
MW429.45 g/mol
LogP4.88
Rot. Bonds6

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

3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 4982606) has the molecular formula C21H17F2N3O3S and a molecular weight of 429.45 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
PubChem CID4982606
Molecular FormulaC21H17F2N3O3S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC Name3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
SMILESCc1noc(C)c1CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H17F2N3O3S/c1-12-17(13(2)29-25-12)11-30-21-24-18-6-4-3-5-16(18)19(27)26(21)14-7-9-15(10-8-14)28-20(22)23/h3-10,20H,11H2,1-2H3
InChIKeyPKDQSPUBGPJISH-UHFFFAOYSA-N
XLogP4.88
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-(3-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 7191416
3-[4-(difluoromethoxy)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-one
CID 2478016
3-[4-(difluoromethoxy)phenyl]-2-(3-oxobutylsulfanyl)quinazolin-4-one
CID 7503607
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 2607656
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one
CID 7500834
3-(4-ethoxyphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 18147414
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 2607673
3-cyclopropyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 18203552
2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]quinazolin-4-one
CID 3903373
3-(4-methoxyphenyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 37283773
methyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate
CID 7647465
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4815301

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one (CID 4982606) is 3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one is Cc1noc(C)c1CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is PKDQSPUBGPJISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O3S/c1-12-17(13(2)29-25-12)11-30-21-24-18-6-4-3-5-16(18)19(27)26(21)14-7-9-15(10-8-14)28-20(22)23/h3-10,20H,11H2,1-2H3.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one?
3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 429.45 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 4982606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).