3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]quinazolin-4-one

C20H18N4O3S — CID 38843156

IUPAC3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]quinazolin-4-one
SMILESCc1ccc(OCc2nnc(SCc3nc4ccccc4c(=O)n3C)o2)cc1
InChIInChI=1S/C20H18N4O3S/c1-13-7-9-14(10-8-13)26-11-18-22-23-20(27-18)28-12-17-21-16-6-4-3-5-15(16)19(25)24(17)2/h3-10H,11-12H2,1-2H3
InChIKeyBORQZCPIPUXUDR-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.50
Rot. Bonds6

About 3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]quinazolin-4-one

3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]quinazolin-4-one (PubChem CID 38843156) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]quinazolin-4-one
PubChem CID38843156
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]quinazolin-4-one
SMILESCc1ccc(OCc2nnc(SCc3nc4ccccc4c(=O)n3C)o2)cc1
InChIInChI=1S/C20H18N4O3S/c1-13-7-9-14(10-8-13)26-11-18-22-23-20(27-18)28-12-17-21-16-6-4-3-5-15(16)19(25)24(17)2/h3-10H,11-12H2,1-2H3
InChIKeyBORQZCPIPUXUDR-UHFFFAOYSA-N
XLogP3.50
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]quinazolin-4-one with MolForge

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Related Compounds

3-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one
CID 35428288
2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-methylquinazolin-4-one
CID 36791464
2-[3-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]isoindole-1,3-dione
CID 55602967
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-(2-phenylethyl)quinazolin-4-one
CID 17432170
2-[(4-methylphenoxy)methyl]-5-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 47774160
2-[(4-tert-butylphenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 52576949
2-[[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-3-methylquinazolin-4-one
CID 37143292
3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one
CID 86790554
4-ethyl-1-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55464772
2-[(4-chlorophenoxy)methyl]-5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 38834490
methyl 4-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 38842983
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 30933838

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]quinazolin-4-one?
The IUPAC name of 3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]quinazolin-4-one (CID 38843156) is 3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]quinazolin-4-one.
What is the SMILES notation for 3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]quinazolin-4-one?
The canonical SMILES for 3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]quinazolin-4-one is Cc1ccc(OCc2nnc(SCc3nc4ccccc4c(=O)n3C)o2)cc1.
What is the InChIKey of 3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]quinazolin-4-one?
The InChIKey is BORQZCPIPUXUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-13-7-9-14(10-8-13)26-11-18-22-23-20(27-18)28-12-17-21-16-6-4-3-5-15(16)19(25)24(17)2/h3-10H,11-12H2,1-2H3.
What are the key properties of 3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]quinazolin-4-one?
3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]quinazolin-4-one has a molecular weight of 394.46 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]quinazolin-4-one is sourced from PubChem (CID 38843156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).