methyl 2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate

C20H19N3O5S — CID 46665967

IUPACmethyl 2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)CSc1nnc(-c2ccc(OC)cc2)o1
InChIInChI=1S/C20H19N3O5S/c1-23(16-7-5-4-6-15(16)19(25)27-3)17(24)12-29-20-22-21-18(28-20)13-8-10-14(26-2)11-9-13/h4-11H,12H2,1-3H3
InChIKeyJGOYJPHFXWBZEK-UHFFFAOYSA-N
MW413.46 g/mol
LogP3.29
Rot. Bonds7

About methyl 2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate

methyl 2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate (PubChem CID 46665967) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate
PubChem CID46665967
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Namemethyl 2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)CSc1nnc(-c2ccc(OC)cc2)o1
InChIInChI=1S/C20H19N3O5S/c1-23(16-7-5-4-6-15(16)19(25)27-3)17(24)12-29-20-22-21-18(28-20)13-8-10-14(26-2)11-9-13/h4-11H,12H2,1-3H3
InChIKeyJGOYJPHFXWBZEK-UHFFFAOYSA-N
XLogP3.29
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate with MolForge

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Related Compounds

methyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate
CID 55468208
N-[(2-methoxyphenyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 7431219
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 4823126
methyl 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]furan-3-carboxylate
CID 31065720
N,N-bis(2-cyanoethyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7170626
(2-fluorophenyl) 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 78776785
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 1303061
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 78765982
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7170628
N-[4-[benzyl(methyl)amino]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 60536185
N-(4-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1112961
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 7632972

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate?
The IUPAC name of methyl 2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate (CID 46665967) is methyl 2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate?
The canonical SMILES for methyl 2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate is COC(=O)c1ccccc1N(C)C(=O)CSc1nnc(-c2ccc(OC)cc2)o1.
What is the InChIKey of methyl 2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate?
The InChIKey is JGOYJPHFXWBZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-23(16-7-5-4-6-15(16)19(25)27-3)17(24)12-29-20-22-21-18(28-20)13-8-10-14(26-2)11-9-13/h4-11H,12H2,1-3H3.
What are the key properties of methyl 2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate?
methyl 2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate has a molecular weight of 413.46 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate is sourced from PubChem (CID 46665967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).