2-[prop-2-enyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid

C12H13N3O3S — CID 79275615

IUPAC2-[prop-2-enyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1nnc(-c2cccs2)o1
InChIInChI=1S/C12H13N3O3S/c1-2-5-15(8-11(16)17)7-10-13-14-12(18-10)9-4-3-6-19-9/h2-4,6H,1,5,7-8H2,(H,16,17)
InChIKeyRUNXTBVITGJEEH-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.87
Rot. Bonds7

About 2-[prop-2-enyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid

2-[prop-2-enyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid (PubChem CID 79275615) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-[prop-2-enyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-enyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid
PubChem CID79275615
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name2-[prop-2-enyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1nnc(-c2cccs2)o1
InChIInChI=1S/C12H13N3O3S/c1-2-5-15(8-11(16)17)7-10-13-14-12(18-10)9-4-3-6-19-9/h2-4,6H,1,5,7-8H2,(H,16,17)
InChIKeyRUNXTBVITGJEEH-UHFFFAOYSA-N
XLogP1.87
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-enyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[prop-2-enyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid (CID 79275615) is 2-[prop-2-enyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[prop-2-enyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[prop-2-enyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid is C=CCN(CC(=O)O)Cc1nnc(-c2cccs2)o1.
What is the InChIKey of 2-[prop-2-enyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid?
The InChIKey is RUNXTBVITGJEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-2-5-15(8-11(16)17)7-10-13-14-12(18-10)9-4-3-6-19-9/h2-4,6H,1,5,7-8H2,(H,16,17).
What are the key properties of 2-[prop-2-enyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid?
2-[prop-2-enyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid has a molecular weight of 279.32 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-enyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid is sourced from PubChem (CID 79275615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).