methyl 3-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate

C21H22N2O5S — CID 1134816

IUPACmethyl 3-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(CSc2nnc(COc3cc(C)cc(C)c3)o2)c1
InChIInChI=1S/C21H22N2O5S/c1-13-7-14(2)9-17(8-13)27-11-19-22-23-21(28-19)29-12-16-10-15(20(24)26-4)5-6-18(16)25-3/h5-10H,11-12H2,1-4H3
InChIKeyBXQQJWMYTWXMKF-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.35
Rot. Bonds8

About methyl 3-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate

methyl 3-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate (PubChem CID 1134816) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is methyl 3-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate
PubChem CID1134816
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Namemethyl 3-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(CSc2nnc(COc3cc(C)cc(C)c3)o2)c1
InChIInChI=1S/C21H22N2O5S/c1-13-7-14(2)9-17(8-13)27-11-19-22-23-21(28-19)29-12-16-10-15(20(24)26-4)5-6-18(16)25-3/h5-10H,11-12H2,1-4H3
InChIKeyBXQQJWMYTWXMKF-UHFFFAOYSA-N
XLogP4.35
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate?
The IUPAC name of methyl 3-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate (CID 1134816) is methyl 3-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(CSc2nnc(COc3cc(C)cc(C)c3)o2)c1.
What is the InChIKey of methyl 3-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate?
The InChIKey is BXQQJWMYTWXMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-13-7-14(2)9-17(8-13)27-11-19-22-23-21(28-19)29-12-16-10-15(20(24)26-4)5-6-18(16)25-3/h5-10H,11-12H2,1-4H3.
What are the key properties of methyl 3-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate?
methyl 3-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate has a molecular weight of 414.48 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate is sourced from PubChem (CID 1134816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).