3-(4-fluorophenyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one

C24H18FN5O2S — CID 112809502

IUPAC3-(4-fluorophenyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCCCc2nc(-c3ccncc3)no2)n1-c1ccc(F)cc1
InChIInChI=1S/C24H18FN5O2S/c25-17-7-9-18(10-8-17)30-23(31)19-4-1-2-5-20(19)27-24(30)33-15-3-6-21-28-22(29-32-21)16-11-13-26-14-12-16/h1-2,4-5,7-14H,3,6,15H2
InChIKeyXFMFXQWGVIFABV-UHFFFAOYSA-N
MW459.51 g/mol
LogP4.69
Rot. Bonds7

About 3-(4-fluorophenyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one

3-(4-fluorophenyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one (PubChem CID 112809502) has the molecular formula C24H18FN5O2S and a molecular weight of 459.51 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
PubChem CID112809502
Molecular FormulaC24H18FN5O2S
Molecular Weight459.51 g/mol
Exact Mass459.12
IUPAC Name3-(4-fluorophenyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCCCc2nc(-c3ccncc3)no2)n1-c1ccc(F)cc1
InChIInChI=1S/C24H18FN5O2S/c25-17-7-9-18(10-8-17)30-23(31)19-4-1-2-5-20(19)27-24(30)33-15-3-6-21-28-22(29-32-21)16-11-13-26-14-12-16/h1-2,4-5,7-14H,3,6,15H2
InChIKeyXFMFXQWGVIFABV-UHFFFAOYSA-N
XLogP4.69
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(4-fluorophenyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

3-(4-methyl-2-pyridinyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
CID 16625332
3-propyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
CID 16583234
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 91623463
3-(4-fluorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 122243114
5-[3-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16583321
3-(1-phenylethyl)-2-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
CID 17418046
3-(4-methoxyphenyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 37283773
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16625017
5-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16583197
2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 27445068
N-benzhydryl-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
CID 42744042

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(4-fluorophenyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one (CID 112809502) is 3-(4-fluorophenyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one is O=c1c2ccccc2nc(SCCCc2nc(-c3ccncc3)no2)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one?
The InChIKey is XFMFXQWGVIFABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O2S/c25-17-7-9-18(10-8-17)30-23(31)19-4-1-2-5-20(19)27-24(30)33-15-3-6-21-28-22(29-32-21)16-11-13-26-14-12-16/h1-2,4-5,7-14H,3,6,15H2.
What are the key properties of 3-(4-fluorophenyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one?
3-(4-fluorophenyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one has a molecular weight of 459.51 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 112809502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).