2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethylquinazolin-4-one

C20H18N4O3S — CID 86997511

IUPAC2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethylquinazolin-4-one
SMILESCOc1cccc(-c2noc(CSc3nc4ccc(C)cc4c(=O)n3C)n2)c1
InChIInChI=1S/C20H18N4O3S/c1-12-7-8-16-15(9-12)19(25)24(2)20(21-16)28-11-17-22-18(23-27-17)13-5-4-6-14(10-13)26-3/h4-10H,11H2,1-3H3
InChIKeyUPVFAZIYLBUWLP-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.59
Rot. Bonds5

About 2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethylquinazolin-4-one

2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethylquinazolin-4-one (PubChem CID 86997511) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethylquinazolin-4-one.

Molecular Properties

Compound Name2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethylquinazolin-4-one
PubChem CID86997511
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethylquinazolin-4-one
SMILESCOc1cccc(-c2noc(CSc3nc4ccc(C)cc4c(=O)n3C)n2)c1
InChIInChI=1S/C20H18N4O3S/c1-12-7-8-16-15(9-12)19(25)24(2)20(21-16)28-11-17-22-18(23-27-17)13-5-4-6-14(10-13)26-3/h4-10H,11H2,1-3H3
InChIKeyUPVFAZIYLBUWLP-UHFFFAOYSA-N
XLogP3.59
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethylquinazolin-4-one with MolForge

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Related Compounds

2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18192132
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
3-methyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 30850370
6-[2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide
CID 55473319
7-methyl-6-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 45498677
3-methyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 30850364
3-(4-methoxyphenyl)-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 27373210
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18193539
3-(3-methoxyphenyl)-5-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 55988944
2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 112682859
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
3-(4-methoxyphenyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 37283773

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethylquinazolin-4-one?
The IUPAC name of 2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethylquinazolin-4-one (CID 86997511) is 2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethylquinazolin-4-one.
What is the SMILES notation for 2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethylquinazolin-4-one?
The canonical SMILES for 2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethylquinazolin-4-one is COc1cccc(-c2noc(CSc3nc4ccc(C)cc4c(=O)n3C)n2)c1.
What is the InChIKey of 2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethylquinazolin-4-one?
The InChIKey is UPVFAZIYLBUWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-12-7-8-16-15(9-12)19(25)24(2)20(21-16)28-11-17-22-18(23-27-17)13-5-4-6-14(10-13)26-3/h4-10H,11H2,1-3H3.
What are the key properties of 2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethylquinazolin-4-one?
2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethylquinazolin-4-one has a molecular weight of 394.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethylquinazolin-4-one is sourced from PubChem (CID 86997511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).