3-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid

C8H11N3O4S — CID 25219315

IUPAC3-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
SMILESCNC(=O)c1nc(CSCCC(=O)O)no1
InChIInChI=1S/C8H11N3O4S/c1-9-7(14)8-10-5(11-15-8)4-16-3-2-6(12)13/h2-4H2,1H3,(H,9,14)(H,12,13)
InChIKeyOKIPJSCSLNKIGI-UHFFFAOYSA-N
MW245.26 g/mol
LogP0.14
Rot. Bonds6

About 3-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid

3-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid (PubChem CID 25219315) has the molecular formula C8H11N3O4S and a molecular weight of 245.26 g/mol. Its IUPAC name is 3-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
PubChem CID25219315
Molecular FormulaC8H11N3O4S
Molecular Weight245.26 g/mol
Exact Mass245.05
IUPAC Name3-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
SMILESCNC(=O)c1nc(CSCCC(=O)O)no1
InChIInChI=1S/C8H11N3O4S/c1-9-7(14)8-10-5(11-15-8)4-16-3-2-6(12)13/h2-4H2,1H3,(H,9,14)(H,12,13)
InChIKeyOKIPJSCSLNKIGI-UHFFFAOYSA-N
XLogP0.14
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid (CID 25219315) is 3-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid is CNC(=O)c1nc(CSCCC(=O)O)no1.
What is the InChIKey of 3-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid?
The InChIKey is OKIPJSCSLNKIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4S/c1-9-7(14)8-10-5(11-15-8)4-16-3-2-6(12)13/h2-4H2,1H3,(H,9,14)(H,12,13).
What are the key properties of 3-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid?
3-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid has a molecular weight of 245.26 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 25219315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).