3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one

C22H22N4O2S — CID 16535474

IUPAC3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
SMILESCCCCn1c(SCc2nc(-c3ccc(C)cc3)no2)nc2ccccc2c1=O
InChIInChI=1S/C22H22N4O2S/c1-3-4-13-26-21(27)17-7-5-6-8-18(17)23-22(26)29-14-19-24-20(25-28-19)16-11-9-15(2)10-12-16/h5-12H,3-4,13-14H2,1-2H3
InChIKeyFSDROFUCYWCKPT-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.85
Rot. Bonds7

About 3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one

3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one (PubChem CID 16535474) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
PubChem CID16535474
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
SMILESCCCCn1c(SCc2nc(-c3ccc(C)cc3)no2)nc2ccccc2c1=O
InChIInChI=1S/C22H22N4O2S/c1-3-4-13-26-21(27)17-7-5-6-8-18(17)23-22(26)29-14-19-24-20(25-28-19)16-11-9-15(2)10-12-16/h5-12H,3-4,13-14H2,1-2H3
InChIKeyFSDROFUCYWCKPT-UHFFFAOYSA-N
XLogP4.85
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylquinazolin-4-one
CID 91811154
3-butyl-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 55533484
3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 27373447
3-(3-methylbutyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 42204613
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one
CID 91623410
3-(3-methoxypropyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 32757247
3-propyl-2-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 131703462
3-(3-methylbutyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 91623481
3-benzyl-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 91811188
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-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18192132

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one (CID 16535474) is 3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one is CCCCn1c(SCc2nc(-c3ccc(C)cc3)no2)nc2ccccc2c1=O.
What is the InChIKey of 3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one?
The InChIKey is FSDROFUCYWCKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-3-4-13-26-21(27)17-7-5-6-8-18(17)23-22(26)29-14-19-24-20(25-28-19)16-11-9-15(2)10-12-16/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of 3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one?
3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one has a molecular weight of 406.51 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 16535474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).