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

C13H14N4O4S — CID 54456959

IUPACmethyl 2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CSc1nnc(-c2ccc(N)cc2)o1
InChIInChI=1S/C13H14N4O4S/c1-20-11(19)6-15-10(18)7-22-13-17-16-12(21-13)8-2-4-9(14)5-3-8/h2-5H,6-7,14H2,1H3,(H,15,18)
InChIKeyWYWHBOHHCDNWAE-UHFFFAOYSA-N
MW322.35 g/mol
LogP0.70
Rot. Bonds6

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

methyl 2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetate (PubChem CID 54456959) has the molecular formula C13H14N4O4S and a molecular weight of 322.35 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetate
PubChem CID54456959
Molecular FormulaC13H14N4O4S
Molecular Weight322.35 g/mol
Exact Mass322.07
IUPAC Namemethyl 2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CSc1nnc(-c2ccc(N)cc2)o1
InChIInChI=1S/C13H14N4O4S/c1-20-11(19)6-15-10(18)7-22-13-17-16-12(21-13)8-2-4-9(14)5-3-8/h2-5H,6-7,14H2,1H3,(H,15,18)
InChIKeyWYWHBOHHCDNWAE-UHFFFAOYSA-N
XLogP0.70
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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

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Related Compounds

2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 56734777
2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 56735774
2-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 112782862
N-(2-methoxyethyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7658202
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2701885
methyl 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 859580
N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 112792792
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7907076
2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]acetic acid
CID 67715416
N-[2-(4-tert-butylphenoxy)ethyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 55373048
ethyl 2-[[2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetate
CID 3856127
methyl 2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 647980

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetate (CID 54456959) is methyl 2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetate is COC(=O)CNC(=O)CSc1nnc(-c2ccc(N)cc2)o1.
What is the InChIKey of methyl 2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetate?
The InChIKey is WYWHBOHHCDNWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4S/c1-20-11(19)6-15-10(18)7-22-13-17-16-12(21-13)8-2-4-9(14)5-3-8/h2-5H,6-7,14H2,1H3,(H,15,18).
What are the key properties of methyl 2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetate?
methyl 2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetate has a molecular weight of 322.35 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 54456959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).