2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopentylquinazolin-4-one

C22H19ClN4O2S — CID 27715719

IUPAC2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopentylquinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2nc(-c3cccc(Cl)c3)no2)n1C1CCCC1
InChIInChI=1S/C22H19ClN4O2S/c23-15-7-5-6-14(12-15)20-25-19(29-26-20)13-30-22-24-18-11-4-3-10-17(18)21(28)27(22)16-8-1-2-9-16/h3-7,10-12,16H,1-2,8-9,13H2
InChIKeyYPAUUQZYPIIHRQ-UHFFFAOYSA-N
MW438.94 g/mol
LogP5.51
Rot. Bonds5

About 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopentylquinazolin-4-one

2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopentylquinazolin-4-one (PubChem CID 27715719) has the molecular formula C22H19ClN4O2S and a molecular weight of 438.94 g/mol. Its IUPAC name is 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopentylquinazolin-4-one.

Molecular Properties

Compound Name2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopentylquinazolin-4-one
PubChem CID27715719
Molecular FormulaC22H19ClN4O2S
Molecular Weight438.94 g/mol
Exact Mass438.09
IUPAC Name2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopentylquinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2nc(-c3cccc(Cl)c3)no2)n1C1CCCC1
InChIInChI=1S/C22H19ClN4O2S/c23-15-7-5-6-14(12-15)20-25-19(29-26-20)13-30-22-24-18-11-4-3-10-17(18)21(28)27(22)16-8-1-2-9-16/h3-7,10-12,16H,1-2,8-9,13H2
InChIKeyYPAUUQZYPIIHRQ-UHFFFAOYSA-N
XLogP5.51
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.94
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopentylquinazolin-4-one with MolForge

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Related Compounds

2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 91623463
3-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 122243115
3-cyclopentyl-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one
CID 55997776
3-cyclopentyl-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 18130615
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18193539
3-benzyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 91811190
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentylquinazolin-4-one
CID 4660343
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-propan-2-ylquinazolin-4-one
CID 8532621
3-cyclopentyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 16611488
3-(3-chlorophenyl)-5-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 38081992
3-cyclohexyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 38921957
3-(4-fluorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 122243114

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopentylquinazolin-4-one?
The IUPAC name of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopentylquinazolin-4-one (CID 27715719) is 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopentylquinazolin-4-one.
What is the SMILES notation for 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopentylquinazolin-4-one?
The canonical SMILES for 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopentylquinazolin-4-one is O=c1c2ccccc2nc(SCc2nc(-c3cccc(Cl)c3)no2)n1C1CCCC1.
What is the InChIKey of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopentylquinazolin-4-one?
The InChIKey is YPAUUQZYPIIHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2S/c23-15-7-5-6-14(12-15)20-25-19(29-26-20)13-30-22-24-18-11-4-3-10-17(18)21(28)27(22)16-8-1-2-9-16/h3-7,10-12,16H,1-2,8-9,13H2.
What are the key properties of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopentylquinazolin-4-one?
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopentylquinazolin-4-one has a molecular weight of 438.94 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopentylquinazolin-4-one is sourced from PubChem (CID 27715719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).