2-[(2,5-dimethylphenoxy)methyl]-5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole

C21H20N4O4S — CID 39907963

IUPAC2-[(2,5-dimethylphenoxy)methyl]-5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccccc1-c1noc(CSc2nnc(COc3cc(C)ccc3C)o2)n1
InChIInChI=1S/C21H20N4O4S/c1-13-8-9-14(2)17(10-13)27-11-18-23-24-21(28-18)30-12-19-22-20(25-29-19)15-6-4-5-7-16(15)26-3/h4-10H,11-12H2,1-3H3
InChIKeySONUYXSMULDNFP-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.62
Rot. Bonds8

About 2-[(2,5-dimethylphenoxy)methyl]-5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole

2-[(2,5-dimethylphenoxy)methyl]-5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 39907963) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenoxy)methyl]-5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2,5-dimethylphenoxy)methyl]-5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID39907963
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name2-[(2,5-dimethylphenoxy)methyl]-5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccccc1-c1noc(CSc2nnc(COc3cc(C)ccc3C)o2)n1
InChIInChI=1S/C21H20N4O4S/c1-13-8-9-14(2)17(10-13)27-11-18-23-24-21(28-18)30-12-19-22-20(25-29-19)15-6-4-5-7-16(15)26-3/h4-10H,11-12H2,1-3H3
InChIKeySONUYXSMULDNFP-UHFFFAOYSA-N
XLogP4.62
TPSA96.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole
CID 35973237
6-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]pyridin-2-amine
CID 99833877
2-[(2,5-dimethylphenoxy)methyl]-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole
CID 112786908
3-[[5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 43015554
2-[(2,5-dimethylphenoxy)methyl]-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 78766417
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 39606908
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 39403307
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2,5-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 78817284
5-[(3,5-dimethoxyphenoxy)methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 9355953
5-[(2,5-dimethylphenoxy)methyl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 845257
4-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1H-pyrimidin-6-one
CID 154772580
methyl 2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]furan-3-carboxylate
CID 31120473

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenoxy)methyl]-5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(2,5-dimethylphenoxy)methyl]-5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole (CID 39907963) is 2-[(2,5-dimethylphenoxy)methyl]-5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2,5-dimethylphenoxy)methyl]-5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2,5-dimethylphenoxy)methyl]-5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole is COc1ccccc1-c1noc(CSc2nnc(COc3cc(C)ccc3C)o2)n1.
What is the InChIKey of 2-[(2,5-dimethylphenoxy)methyl]-5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is SONUYXSMULDNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-13-8-9-14(2)17(10-13)27-11-18-23-24-21(28-18)30-12-19-22-20(25-29-19)15-6-4-5-7-16(15)26-3/h4-10H,11-12H2,1-3H3.
What are the key properties of 2-[(2,5-dimethylphenoxy)methyl]-5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole?
2-[(2,5-dimethylphenoxy)methyl]-5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 424.48 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenoxy)methyl]-5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 39907963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).