2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]acetic acid

C13H14N4O4S — CID 67715416

IUPAC2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CSc1nnc(-c2ccc(N)cc2)o1
InChIInChI=1S/C13H14N4O4S/c1-17(6-11(19)20)10(18)7-22-13-16-15-12(21-13)8-2-4-9(14)5-3-8/h2-5H,6-7,14H2,1H3,(H,19,20)
InChIKeyCPVOGKSGILRHCH-UHFFFAOYSA-N
MW322.35 g/mol
LogP0.95
Rot. Bonds6

About 2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]acetic acid

2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]acetic acid (PubChem CID 67715416) has the molecular formula C13H14N4O4S and a molecular weight of 322.35 g/mol. Its IUPAC name is 2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]acetic acid
PubChem CID67715416
Molecular FormulaC13H14N4O4S
Molecular Weight322.35 g/mol
Exact Mass322.07
IUPAC Name2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CSc1nnc(-c2ccc(N)cc2)o1
InChIInChI=1S/C13H14N4O4S/c1-17(6-11(19)20)10(18)7-22-13-16-15-12(21-13)8-2-4-9(14)5-3-8/h2-5H,6-7,14H2,1H3,(H,19,20)
InChIKeyCPVOGKSGILRHCH-UHFFFAOYSA-N
XLogP0.95
TPSA122.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 56734777
methyl 2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetate
CID 54456959
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8581954
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 27967544
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide
CID 3147952
N,N-diethyl-2-[methyl-[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetamide
CID 9345536
N-[(5-bromothiophen-2-yl)methyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 39736873
N-[(2-methoxyphenyl)methyl]-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7560893
2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 56735774
N-ethyl-N-(2-methylprop-2-enyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78761564
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 78765982
N-[(2-methoxyphenyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 7431219

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]acetic acid (CID 67715416) is 2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)CSc1nnc(-c2ccc(N)cc2)o1.
What is the InChIKey of 2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]acetic acid?
The InChIKey is CPVOGKSGILRHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4S/c1-17(6-11(19)20)10(18)7-22-13-16-15-12(21-13)8-2-4-9(14)5-3-8/h2-5H,6-7,14H2,1H3,(H,19,20).
What are the key properties of 2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]acetic acid?
2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]acetic acid has a molecular weight of 322.35 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]acetic acid is sourced from PubChem (CID 67715416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).