methyl 3-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate

C20H17N3O6S — CID 4798478

IUPACmethyl 3-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1
InChIInChI=1S/C20H17N3O6S/c1-11-3-4-13(19(25)26-2)7-14(11)21-17(24)9-30-20-23-22-18(29-20)12-5-6-15-16(8-12)28-10-27-15/h3-8H,9-10H2,1-2H3,(H,21,24)
InChIKeyRFMGFIOXUJKUPY-UHFFFAOYSA-N
MW427.44 g/mol
LogP3.29
Rot. Bonds6

About methyl 3-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate

methyl 3-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate (PubChem CID 4798478) has the molecular formula C20H17N3O6S and a molecular weight of 427.44 g/mol. Its IUPAC name is methyl 3-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate
PubChem CID4798478
Molecular FormulaC20H17N3O6S
Molecular Weight427.44 g/mol
Exact Mass427.08
IUPAC Namemethyl 3-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1
InChIInChI=1S/C20H17N3O6S/c1-11-3-4-13(19(25)26-2)7-14(11)21-17(24)9-30-20-23-22-18(29-20)12-5-6-15-16(8-12)28-10-27-15/h3-8H,9-10H2,1-2H3,(H,21,24)
InChIKeyRFMGFIOXUJKUPY-UHFFFAOYSA-N
XLogP3.29
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 2706968
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 9361793
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2699865
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 2595421
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 2652657
N'-acetyl-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetohydrazide
CID 9361749
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2595437
ethyl 2-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2694729
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 2595432
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-cyanophenyl)acetamide
CID 2595466
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 7457667
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 7857288

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate (CID 4798478) is methyl 3-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1.
What is the InChIKey of methyl 3-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate?
The InChIKey is RFMGFIOXUJKUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6S/c1-11-3-4-13(19(25)26-2)7-14(11)21-17(24)9-30-20-23-22-18(29-20)12-5-6-15-16(8-12)28-10-27-15/h3-8H,9-10H2,1-2H3,(H,21,24).
What are the key properties of methyl 3-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate has a molecular weight of 427.44 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 4798478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).