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

C17H14N4O4S — CID 660454

IUPACmethyl 2-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccncc2)o1
InChIInChI=1S/C17H14N4O4S/c1-24-16(23)12-4-2-3-5-13(12)19-14(22)10-26-17-21-20-15(25-17)11-6-8-18-9-7-11/h2-9H,10H2,1H3,(H,19,22)
InChIKeyWXQWGOAIJFGVGQ-UHFFFAOYSA-N
MW370.39 g/mol
LogP2.65
Rot. Bonds6

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

methyl 2-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 660454) has the molecular formula C17H14N4O4S and a molecular weight of 370.39 g/mol. Its IUPAC name is methyl 2-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID660454
Molecular FormulaC17H14N4O4S
Molecular Weight370.39 g/mol
Exact Mass370.07
IUPAC Namemethyl 2-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccncc2)o1
InChIInChI=1S/C17H14N4O4S/c1-24-16(23)12-4-2-3-5-13(12)19-14(22)10-26-17-21-20-15(25-17)11-6-8-18-9-7-11/h2-9H,10H2,1H3,(H,19,22)
InChIKeyWXQWGOAIJFGVGQ-UHFFFAOYSA-N
XLogP2.65
TPSA107.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

(1R,2R)-N-(cyanomethyl)-2-({[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)cyclohexane-1-carboxamide
CID 10108990
N-(2,5-dimethylphenyl)-2-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
CID 934375
Methyl 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 888648
2-[4-({[5-(Pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)phenyl]acetic acid
CID 6539718
Methyl 3-({[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)benzoate
CID 6539735
N,N-Diethyl-2-[5-(1H-indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetamide
CID 858944
N-tert-Butyl-2-[5-(1H-indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetamide
CID 858948
[5-(1H-Indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetic acid ethyl ester
CID 858960
2-(3-Nitrophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 1467913
N-ethyl-N-phenyl-2-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
CID 2981823
2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 5201155
N-(2-chloro-3-pyridinyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7682867

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate (CID 660454) is methyl 2-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccncc2)o1.
What is the InChIKey of methyl 2-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is WXQWGOAIJFGVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4S/c1-24-16(23)12-4-2-3-5-13(12)19-14(22)10-26-17-21-20-15(25-17)11-6-8-18-9-7-11/h2-9H,10H2,1H3,(H,19,22).
What are the key properties of methyl 2-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 370.39 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 660454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).