3-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one

C28H26FN3O2S — CID 46362241

IUPAC3-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one
SMILESCc1ccc(CSc2nc3cc(C(=O)N4CCCCC4)ccc3c(=O)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H26FN3O2S/c1-19-5-7-20(8-6-19)18-35-28-30-25-17-21(26(33)31-15-3-2-4-16-31)9-14-24(25)27(34)32(28)23-12-10-22(29)11-13-23/h5-14,17H,2-4,15-16,18H2,1H3
InChIKeyPPIJADPUIFISOC-UHFFFAOYSA-N
MW487.60 g/mol
LogP5.75
Rot. Bonds5

About 3-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one

3-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one (PubChem CID 46362241) has the molecular formula C28H26FN3O2S and a molecular weight of 487.60 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one
PubChem CID46362241
Molecular FormulaC28H26FN3O2S
Molecular Weight487.60 g/mol
Exact Mass487.17
IUPAC Name3-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one
SMILESCc1ccc(CSc2nc3cc(C(=O)N4CCCCC4)ccc3c(=O)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H26FN3O2S/c1-19-5-7-20(8-6-19)18-35-28-30-25-17-21(26(33)31-15-3-2-4-16-31)9-14-24(25)27(34)32(28)23-12-10-22(29)11-13-23/h5-14,17H,2-4,15-16,18H2,1H3
InChIKeyPPIJADPUIFISOC-UHFFFAOYSA-N
XLogP5.75
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362370
3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362368
3-(4-fluorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362224
3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362449
2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362412
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(piperidine-1-carbonyl)quinazolin-4-one
CID 46362311
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362268
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362419
3-(3,5-dimethylphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one
CID 46362382
2-[(3-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362289
7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 46362440
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362416

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one?
The IUPAC name of 3-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one (CID 46362241) is 3-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one is Cc1ccc(CSc2nc3cc(C(=O)N4CCCCC4)ccc3c(=O)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one?
The InChIKey is PPIJADPUIFISOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O2S/c1-19-5-7-20(8-6-19)18-35-28-30-25-17-21(26(33)31-15-3-2-4-16-31)9-14-24(25)27(34)32(28)23-12-10-22(29)11-13-23/h5-14,17H,2-4,15-16,18H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one?
3-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one has a molecular weight of 487.60 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one is sourced from PubChem (CID 46362241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).