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

C19H16ClN3O4S — CID 1243679

IUPACmethyl 2-[[2-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2ccc(Cl)cc2)o1
InChIInChI=1S/C19H16ClN3O4S/c1-26-18(25)14-4-2-3-5-15(14)21-16(24)11-28-19-23-22-17(27-19)10-12-6-8-13(20)9-7-12/h2-9H,10-11H2,1H3,(H,21,24)
InChIKeyKMQQCLXSEVLCIR-UHFFFAOYSA-N
MW417.87 g/mol
LogP3.83
Rot. Bonds7

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

methyl 2-[[2-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 1243679) has the molecular formula C19H16ClN3O4S and a molecular weight of 417.87 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID1243679
Molecular FormulaC19H16ClN3O4S
Molecular Weight417.87 g/mol
Exact Mass417.06
IUPAC Namemethyl 2-[[2-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2ccc(Cl)cc2)o1
InChIInChI=1S/C19H16ClN3O4S/c1-26-18(25)14-4-2-3-5-15(14)21-16(24)11-28-19-23-22-17(27-19)10-12-6-8-13(20)9-7-12/h2-9H,10-11H2,1H3,(H,21,24)
InChIKeyKMQQCLXSEVLCIR-UHFFFAOYSA-N
XLogP3.83
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(4-fluorophenyl)acetamide
CID 2966728
[5-(2-Benzoylamino-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetic acid ethyl ester
CID 646163
[5-(2-Benzoylamino-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetic acid cyclohexyl ester
CID 1143042
2-{[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide
CID 1253074
Dimethyl 2-[({[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]thio}acetyl)amino]terephthalate
CID 2219307
[2-(3,5-Dichloroanilino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 2401855
2-{[5-(4-chlorobenzyl)-1,3,4-oxadiazol-2-yl]thio}-N-phenylacetamide
CID 2979405
N-{2-[5-(4-Chloro-benzylsulfanyl)-[1,3,4]oxadiazol-2-yl]-phenyl}-benzamide
CID 3166886
N-(2-Chlorophenyl)-2-{[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-YL]sulfanyl}acetamide
CID 7444350
2-{[5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-YL]sulfanyl}-N-ethyl-N-phenylacetamide
CID 7940615
{5-Oxo-2-propyl-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL}methyl 2-(4-chlorobenzamido)benzoate
CID 16027359
N-(4-acetylphenyl)-2-((5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl)thio)acetamide
CID 1124643

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 1243679) is methyl 2-[[2-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2ccc(Cl)cc2)o1.
What is the InChIKey of methyl 2-[[2-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is KMQQCLXSEVLCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4S/c1-26-18(25)14-4-2-3-5-15(14)21-16(24)11-28-19-23-22-17(27-19)10-12-6-8-13(20)9-7-12/h2-9H,10-11H2,1H3,(H,21,24).
What are the key properties of methyl 2-[[2-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 417.87 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1243679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).