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

C20H18ClN3O5S — CID 55468208

IUPACmethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)CSc1nnc(COc2ccc(Cl)cc2)o1
InChIInChI=1S/C20H18ClN3O5S/c1-24(16-6-4-3-5-15(16)19(26)27-2)18(25)12-30-20-23-22-17(29-20)11-28-14-9-7-13(21)8-10-14/h3-10H,11-12H2,1-2H3
InChIKeyTZOMBOCUVNZBKG-UHFFFAOYSA-N
MW447.90 g/mol
LogP3.84
Rot. Bonds8

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

methyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate (PubChem CID 55468208) has the molecular formula C20H18ClN3O5S and a molecular weight of 447.90 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate
PubChem CID55468208
Molecular FormulaC20H18ClN3O5S
Molecular Weight447.90 g/mol
Exact Mass447.07
IUPAC Namemethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)CSc1nnc(COc2ccc(Cl)cc2)o1
InChIInChI=1S/C20H18ClN3O5S/c1-24(16-6-4-3-5-15(16)19(26)27-2)18(25)12-30-20-23-22-17(29-20)11-28-14-9-7-13(21)8-10-14/h3-10H,11-12H2,1-2H3
InChIKeyTZOMBOCUVNZBKG-UHFFFAOYSA-N
XLogP3.84
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate
CID 46665967
2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylacetamide
CID 9404518
2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
CID 34432340
1-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 78763812
N-(4-chlorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8708507
2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-methylacetamide
CID 9404514
methyl 5-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]furan-3-carboxylate
CID 167912762
methyl 2-[[2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 1207063
2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-fluoro-2-methylphenyl)acetamide
CID 126024053
N-butyl-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 78763983
2-(4-chlorophenoxy)-N'-[2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]acetohydrazide
CID 3154031
3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 30173721

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate?
The IUPAC name of methyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate (CID 55468208) is methyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate?
The canonical SMILES for methyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate is COC(=O)c1ccccc1N(C)C(=O)CSc1nnc(COc2ccc(Cl)cc2)o1.
What is the InChIKey of methyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate?
The InChIKey is TZOMBOCUVNZBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O5S/c1-24(16-6-4-3-5-15(16)19(26)27-2)18(25)12-30-20-23-22-17(29-20)11-28-14-9-7-13(21)8-10-14/h3-10H,11-12H2,1-2H3.
What are the key properties of methyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate?
methyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate has a molecular weight of 447.90 g/mol, XLogP of 3.84, 8 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-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate is sourced from PubChem (CID 55468208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).