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

C23H24N4O4S — CID 41429747

IUPAC2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
SMILESCCOc1ccccc1-c1noc(CSc2nc3ccccc3c(=O)n2CCCOC)n1
InChIInChI=1S/C23H24N4O4S/c1-3-30-19-12-7-5-10-17(19)21-25-20(31-26-21)15-32-23-24-18-11-6-4-9-16(18)22(28)27(23)13-8-14-29-2/h4-7,9-12H,3,8,13-15H2,1-2H3
InChIKeySEIBKAGPCVAWLP-UHFFFAOYSA-N
MW452.54 g/mol
LogP4.17
Rot. Bonds10

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

2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one (PubChem CID 41429747) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
PubChem CID41429747
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
SMILESCCOc1ccccc1-c1noc(CSc2nc3ccccc3c(=O)n2CCCOC)n1
InChIInChI=1S/C23H24N4O4S/c1-3-30-19-12-7-5-10-17(19)21-25-20(31-26-21)15-32-23-24-18-11-6-4-9-16(18)22(28)27(23)13-8-14-29-2/h4-7,9-12H,3,8,13-15H2,1-2H3
InChIKeySEIBKAGPCVAWLP-UHFFFAOYSA-N
XLogP4.17
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

3-(3-methoxypropyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 32757247
3-(2-ethoxyphenyl)-5-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 24601265
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylquinazolin-4-one
CID 91811154
3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 16535474
2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one
CID 91623450
6-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 45498668
3-butyl-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 55533484
3-(3-methoxypropyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38833214
3-propyl-2-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 131703462
3-(2-ethoxyphenyl)-5-[(4-phenylphthalazin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 24597012
3-(3-methylbutyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 42204613
2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 112776655

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
The IUPAC name of 2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one (CID 41429747) is 2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one is CCOc1ccccc1-c1noc(CSc2nc3ccccc3c(=O)n2CCCOC)n1.
What is the InChIKey of 2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
The InChIKey is SEIBKAGPCVAWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-3-30-19-12-7-5-10-17(19)21-25-20(31-26-21)15-32-23-24-18-11-6-4-9-16(18)22(28)27(23)13-8-14-29-2/h4-7,9-12H,3,8,13-15H2,1-2H3.
What are the key properties of 2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one has a molecular weight of 452.54 g/mol, XLogP of 4.17, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one is sourced from PubChem (CID 41429747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).