6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one

C21H18N4O6S — CID 45498680

IUPAC6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESCOc1cc(OC)cc(-c2noc(CSc3nc4cc5c(cc4c(=O)n3C)OCO5)n2)c1
InChIInChI=1S/C21H18N4O6S/c1-25-20(26)14-7-16-17(30-10-29-16)8-15(14)22-21(25)32-9-18-23-19(24-31-18)11-4-12(27-2)6-13(5-11)28-3/h4-8H,9-10H2,1-3H3
InChIKeyMJDIAUXEAYHLFR-UHFFFAOYSA-N
MW454.46 g/mol
LogP3.02
Rot. Bonds6

About 6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one

6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one (PubChem CID 45498680) has the molecular formula C21H18N4O6S and a molecular weight of 454.46 g/mol. Its IUPAC name is 6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one.

Molecular Properties

Compound Name6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one
PubChem CID45498680
Molecular FormulaC21H18N4O6S
Molecular Weight454.46 g/mol
Exact Mass454.09
IUPAC Name6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESCOc1cc(OC)cc(-c2noc(CSc3nc4cc5c(cc4c(=O)n3C)OCO5)n2)c1
InChIInChI=1S/C21H18N4O6S/c1-25-20(26)14-7-16-17(30-10-29-16)8-15(14)22-21(25)32-9-18-23-19(24-31-18)11-4-12(27-2)6-13(5-11)28-3/h4-8H,9-10H2,1-3H3
InChIKeyMJDIAUXEAYHLFR-UHFFFAOYSA-N
XLogP3.02
TPSA110.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.46
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-cyclopropyl-6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 45498709
6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-(3-methoxypropyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 50829455
7-methyl-6-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 45498677
6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 45498678
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-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 122160700
2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethylquinazolin-4-one
CID 86997511
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18192132
7-(2-methoxyethyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 50829451
7-propyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 46386634
7-ethyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 46386643
7-[[(2R)-oxolan-2-yl]methyl]-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 92896257

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The IUPAC name of 6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one (CID 45498680) is 6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one.
What is the SMILES notation for 6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The canonical SMILES for 6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one is COc1cc(OC)cc(-c2noc(CSc3nc4cc5c(cc4c(=O)n3C)OCO5)n2)c1.
What is the InChIKey of 6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The InChIKey is MJDIAUXEAYHLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O6S/c1-25-20(26)14-7-16-17(30-10-29-16)8-15(14)22-21(25)32-9-18-23-19(24-31-18)11-4-12(27-2)6-13(5-11)28-3/h4-8H,9-10H2,1-3H3.
What are the key properties of 6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one?
6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one has a molecular weight of 454.46 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one is sourced from PubChem (CID 45498680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).