6-bromo-3-(2-methylpropyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one

C19H23BrN4O2S — CID 46567485

IUPAC6-bromo-3-(2-methylpropyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
SMILESCCCc1noc(C(C)Sc2nc3ccc(Br)cc3c(=O)n2CC(C)C)n1
InChIInChI=1S/C19H23BrN4O2S/c1-5-6-16-22-17(26-23-16)12(4)27-19-21-15-8-7-13(20)9-14(15)18(25)24(19)10-11(2)3/h7-9,11-12H,5-6,10H2,1-4H3
InChIKeyLOIKKRIXKRBSMH-UHFFFAOYSA-N
MW451.39 g/mol
LogP5.00
Rot. Bonds7

About 6-bromo-3-(2-methylpropyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one

6-bromo-3-(2-methylpropyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one (PubChem CID 46567485) has the molecular formula C19H23BrN4O2S and a molecular weight of 451.39 g/mol. Its IUPAC name is 6-bromo-3-(2-methylpropyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(2-methylpropyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
PubChem CID46567485
Molecular FormulaC19H23BrN4O2S
Molecular Weight451.39 g/mol
Exact Mass450.07
IUPAC Name6-bromo-3-(2-methylpropyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
SMILESCCCc1noc(C(C)Sc2nc3ccc(Br)cc3c(=O)n2CC(C)C)n1
InChIInChI=1S/C19H23BrN4O2S/c1-5-6-16-22-17(26-23-16)12(4)27-19-21-15-8-7-13(20)9-14(15)18(25)24(19)10-11(2)3/h7-9,11-12H,5-6,10H2,1-4H3
InChIKeyLOIKKRIXKRBSMH-UHFFFAOYSA-N
XLogP5.00
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.39
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-bromo-3-(2-methylpropyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

6-bromo-3-propyl-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 55578353
6-bromo-2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 46552384
6-bromo-3-ethyl-2-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 55589888
6-bromo-3-(2-methylpropyl)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one
CID 38659183
6-bromo-3-(2-methoxyethyl)-2-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 55445339
7-chloro-3-(3-methylbutyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 46567644
methyl 2-[4-oxo-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-3-yl]acetate
CID 42948055
6-chloro-2-[(1R)-1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 36980945
7-chloro-3-(2-methoxyethyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 46567594
3-ethyl-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 55573916
6-bromo-3-(2-methylpropyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 42032877
3-(3,5-dimethylphenyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 46567463

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2-methylpropyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-(2-methylpropyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one (CID 46567485) is 6-bromo-3-(2-methylpropyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-(2-methylpropyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-(2-methylpropyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one is CCCc1noc(C(C)Sc2nc3ccc(Br)cc3c(=O)n2CC(C)C)n1.
What is the InChIKey of 6-bromo-3-(2-methylpropyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one?
The InChIKey is LOIKKRIXKRBSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O2S/c1-5-6-16-22-17(26-23-16)12(4)27-19-21-15-8-7-13(20)9-14(15)18(25)24(19)10-11(2)3/h7-9,11-12H,5-6,10H2,1-4H3.
What are the key properties of 6-bromo-3-(2-methylpropyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one?
6-bromo-3-(2-methylpropyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one has a molecular weight of 451.39 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2-methylpropyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 46567485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).