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

C22H20FN3O3S — CID 32514917

IUPAC2-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
SMILESCOCCCn1c(SCc2coc(-c3ccc(F)cc3)n2)nc2ccccc2c1=O
InChIInChI=1S/C22H20FN3O3S/c1-28-12-4-11-26-21(27)18-5-2-3-6-19(18)25-22(26)30-14-17-13-29-20(24-17)15-7-9-16(23)10-8-15/h2-3,5-10,13H,4,11-12,14H2,1H3
InChIKeyQELFLNCKMYDKNX-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.52
Rot. Bonds8

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

2-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one (PubChem CID 32514917) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
PubChem CID32514917
Molecular FormulaC22H20FN3O3S
Molecular Weight425.49 g/mol
Exact Mass425.12
IUPAC Name2-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
SMILESCOCCCn1c(SCc2coc(-c3ccc(F)cc3)n2)nc2ccccc2c1=O
InChIInChI=1S/C22H20FN3O3S/c1-28-12-4-11-26-21(27)18-5-2-3-6-19(18)25-22(26)30-14-17-13-29-20(24-17)15-7-9-16(23)10-8-15/h2-3,5-10,13H,4,11-12,14H2,1H3
InChIKeyQELFLNCKMYDKNX-UHFFFAOYSA-N
XLogP4.52
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 33275540
2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 112776655
3-(3-methoxypropyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38833214
3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135470968
4-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole
CID 31932042
N-(4-fluorophenyl)-5-[[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 43056288
3-(3-methoxypropyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 32757247
2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 7803407
2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 41059438
2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 41429747
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylquinazolin-4-one
CID 91811154
2-[(2,4-difluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one
CID 51365613

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
The IUPAC name of 2-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one (CID 32514917) is 2-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one is COCCCn1c(SCc2coc(-c3ccc(F)cc3)n2)nc2ccccc2c1=O.
What is the InChIKey of 2-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
The InChIKey is QELFLNCKMYDKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3S/c1-28-12-4-11-26-21(27)18-5-2-3-6-19(18)25-22(26)30-14-17-13-29-20(24-17)15-7-9-16(23)10-8-15/h2-3,5-10,13H,4,11-12,14H2,1H3.
What are the key properties of 2-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
2-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one has a molecular weight of 425.49 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one is sourced from PubChem (CID 32514917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).