2-[(4-chloro-2-methylphenoxy)methyl]-5-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole

C20H17ClN4O3S — CID 92645269

IUPAC2-[(4-chloro-2-methylphenoxy)methyl]-5-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(CSc3nnc(COc4ccc(Cl)cc4C)o3)o2)c1
InChIInChI=1S/C20H17ClN4O3S/c1-12-4-3-5-14(8-12)19-24-23-18(27-19)11-29-20-25-22-17(28-20)10-26-16-7-6-15(21)9-13(16)2/h3-9H,10-11H2,1-2H3
InChIKeySXFWSUMAZLEHBZ-UHFFFAOYSA-N
MW428.90 g/mol
LogP5.26
Rot. Bonds7

About 2-[(4-chloro-2-methylphenoxy)methyl]-5-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole

2-[(4-chloro-2-methylphenoxy)methyl]-5-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 92645269) has the molecular formula C20H17ClN4O3S and a molecular weight of 428.90 g/mol. Its IUPAC name is 2-[(4-chloro-2-methylphenoxy)methyl]-5-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-chloro-2-methylphenoxy)methyl]-5-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID92645269
Molecular FormulaC20H17ClN4O3S
Molecular Weight428.90 g/mol
Exact Mass428.07
IUPAC Name2-[(4-chloro-2-methylphenoxy)methyl]-5-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(CSc3nnc(COc4ccc(Cl)cc4C)o3)o2)c1
InChIInChI=1S/C20H17ClN4O3S/c1-12-4-3-5-14(8-12)19-24-23-18(27-19)11-29-20-25-22-17(28-20)10-26-16-7-6-15(21)9-13(16)2/h3-9H,10-11H2,1-2H3
InChIKeySXFWSUMAZLEHBZ-UHFFFAOYSA-N
XLogP5.26
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.90
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2,4-dichlorophenyl)-5-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 60583316
2-[(4-chlorophenoxy)methyl]-5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 38834490
2-[(2,3-dichlorophenoxy)methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 110655632
2-[(4-ethylsulfanylphenoxy)methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 23660823
2-(2,4-dichlorophenyl)-5-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 92644913
2-[(2-methoxy-4-methylphenoxy)methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 110655620
2-[(4-methoxyphenoxy)methyl]-5-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 92645296
2-(3,4-dimethoxyphenyl)-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 92645083
2-[[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide
CID 92645254
2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanamine
CID 39364627
2-(3-methylphenyl)-5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-oxadiazole
CID 110655612
2-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 19060518

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methylphenoxy)methyl]-5-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-chloro-2-methylphenoxy)methyl]-5-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole (CID 92645269) is 2-[(4-chloro-2-methylphenoxy)methyl]-5-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-chloro-2-methylphenoxy)methyl]-5-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-chloro-2-methylphenoxy)methyl]-5-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole is Cc1cccc(-c2nnc(CSc3nnc(COc4ccc(Cl)cc4C)o3)o2)c1.
What is the InChIKey of 2-[(4-chloro-2-methylphenoxy)methyl]-5-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is SXFWSUMAZLEHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3S/c1-12-4-3-5-14(8-12)19-24-23-18(27-19)11-29-20-25-22-17(28-20)10-26-16-7-6-15(21)9-13(16)2/h3-9H,10-11H2,1-2H3.
What are the key properties of 2-[(4-chloro-2-methylphenoxy)methyl]-5-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole?
2-[(4-chloro-2-methylphenoxy)methyl]-5-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 428.90 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methylphenoxy)methyl]-5-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 92645269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).