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

C22H24N2O4S — CID 1134734

IUPACmethyl 3-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)c1
InChIInChI=1S/C22H24N2O4S/c1-22(2,3)17-9-6-14(7-10-17)19-23-24-21(28-19)29-13-16-12-15(20(25)27-5)8-11-18(16)26-4/h6-12H,13H2,1-5H3
InChIKeyHDVQGIKFNCHIDW-UHFFFAOYSA-N
MW412.51 g/mol
LogP5.12
Rot. Bonds6

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

methyl 3-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate (PubChem CID 1134734) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is methyl 3-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate
PubChem CID1134734
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Namemethyl 3-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)c1
InChIInChI=1S/C22H24N2O4S/c1-22(2,3)17-9-6-14(7-10-17)19-23-24-21(28-19)29-13-16-12-15(20(25)27-5)8-11-18(16)26-4/h6-12H,13H2,1-5H3
InChIKeyHDVQGIKFNCHIDW-UHFFFAOYSA-N
XLogP5.12
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate?
The IUPAC name of methyl 3-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate (CID 1134734) is methyl 3-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)c1.
What is the InChIKey of methyl 3-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate?
The InChIKey is HDVQGIKFNCHIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-22(2,3)17-9-6-14(7-10-17)19-23-24-21(28-19)29-13-16-12-15(20(25)27-5)8-11-18(16)26-4/h6-12H,13H2,1-5H3.
What are the key properties of methyl 3-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate?
methyl 3-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate has a molecular weight of 412.51 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate is sourced from PubChem (CID 1134734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).