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

C19H17N3O4S — CID 1122070

IUPACmethyl 2-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(C)cc2)o1
InChIInChI=1S/C19H17N3O4S/c1-12-7-9-13(10-8-12)17-21-22-19(26-17)27-11-16(23)20-15-6-4-3-5-14(15)18(24)25-2/h3-10H,11H2,1-2H3,(H,20,23)
InChIKeyIFRFZVQHYYMIDZ-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.56
Rot. Bonds6

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

methyl 2-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 1122070) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID1122070
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Namemethyl 2-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(C)cc2)o1
InChIInChI=1S/C19H17N3O4S/c1-12-7-9-13(10-8-12)17-21-22-19(26-17)27-11-16(23)20-15-6-4-3-5-14(15)18(24)25-2/h3-10H,11H2,1-2H3,(H,20,23)
InChIKeyIFRFZVQHYYMIDZ-UHFFFAOYSA-N
XLogP3.56
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-{3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl}acetamide
CID 1231059
Methyl 3-({[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}amino)benzoate
CID 6462123
Ethyl 4-({[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}amino)benzoate
CID 6494320
2-[(5-Phenyl-1,3,4-oxadiazol-2-yl)thio]-1-(2,2,4,6-tetramethyl-1-quinolinyl)ethanone
CID 1167733
N-(3,5-Dimethyl-phenyl)-2-(5-o-tolyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetamide
CID 655365
N-(2-aminophenyl)-4-((5-phenyl-1,3,4-oxadiazol-2-ylthio)methyl)benzamide
CID 10201125
4-{[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}quinolin-2(1H)-one
CID 712681
N-m-Tolyl-2-(5-o-tolyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetamide
CID 645555
[5-(2-Benzoylamino-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetic acid ethyl ester
CID 646163
N-(2,5-Dimethyl-phenyl)-2-(5-o-tolyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetamide
CID 647583
N-(2,3-Dimethyl-phenyl)-2-(5-o-tolyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetamide
CID 656184
N-Phenyl-2-((5-phenyl-1,3,4-oxadiazol-2-yl)thio)acetamide
CID 776426

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 1122070) is methyl 2-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(C)cc2)o1.
What is the InChIKey of methyl 2-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is IFRFZVQHYYMIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-12-7-9-13(10-8-12)17-21-22-19(26-17)27-11-16(23)20-15-6-4-3-5-14(15)18(24)25-2/h3-10H,11H2,1-2H3,(H,20,23).
What are the key properties of methyl 2-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 383.43 g/mol, XLogP of 3.56, 6 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-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1122070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).