2-[(4-methylphenoxy)methyl]-5-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole

C23H21N3O3S — CID 47774160

IUPAC2-[(4-methylphenoxy)methyl]-5-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1ccc(OCc2nnc(SCc3ccc(OCc4ccccn4)cc3)o2)cc1
InChIInChI=1S/C23H21N3O3S/c1-17-5-9-20(10-6-17)28-15-22-25-26-23(29-22)30-16-18-7-11-21(12-8-18)27-14-19-4-2-3-13-24-19/h2-13H,14-16H2,1H3
InChIKeyCZHOTLOSLKBAHP-UHFFFAOYSA-N
MW419.51 g/mol
LogP5.22
Rot. Bonds9

About 2-[(4-methylphenoxy)methyl]-5-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole

2-[(4-methylphenoxy)methyl]-5-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 47774160) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[(4-methylphenoxy)methyl]-5-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-methylphenoxy)methyl]-5-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID47774160
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name2-[(4-methylphenoxy)methyl]-5-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1ccc(OCc2nnc(SCc3ccc(OCc4ccccn4)cc3)o2)cc1
InChIInChI=1S/C23H21N3O3S/c1-17-5-9-20(10-6-17)28-15-22-25-26-23(29-22)30-16-18-7-11-21(12-8-18)27-14-19-4-2-3-13-24-19/h2-13H,14-16H2,1H3
InChIKeyCZHOTLOSLKBAHP-UHFFFAOYSA-N
XLogP5.22
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.51
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(4-methylphenoxy)methyl]-5-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[(4-tert-butylphenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 52576949
2-[(3-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 84602632
methyl 4-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 38842983
2-(2-ethoxyphenyl)-5-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 47773535
2-[(4-ethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 862325
2-[(4-chlorophenyl)methylsulfanyl]-5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazole
CID 92644685
2-[(4-chlorophenoxy)methyl]-5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 38834490
2-methyl-1-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-ol
CID 111112354
2-(2-ethoxyethylsulfanyl)-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 60561546
2-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 2937782
3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]quinazolin-4-one
CID 38843156
5,7-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine
CID 47074009

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenoxy)methyl]-5-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-methylphenoxy)methyl]-5-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole (CID 47774160) is 2-[(4-methylphenoxy)methyl]-5-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-methylphenoxy)methyl]-5-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-methylphenoxy)methyl]-5-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole is Cc1ccc(OCc2nnc(SCc3ccc(OCc4ccccn4)cc3)o2)cc1.
What is the InChIKey of 2-[(4-methylphenoxy)methyl]-5-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is CZHOTLOSLKBAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-17-5-9-20(10-6-17)28-15-22-25-26-23(29-22)30-16-18-7-11-21(12-8-18)27-14-19-4-2-3-13-24-19/h2-13H,14-16H2,1H3.
What are the key properties of 2-[(4-methylphenoxy)methyl]-5-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
2-[(4-methylphenoxy)methyl]-5-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 419.51 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenoxy)methyl]-5-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 47774160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).