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

C12H13N3O3S — CID 79277058

IUPAC2-[prop-2-enyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1nc(-c2cccs2)no1
InChIInChI=1S/C12H13N3O3S/c1-2-5-15(8-11(16)17)7-10-13-12(14-18-10)9-4-3-6-19-9/h2-4,6H,1,5,7-8H2,(H,16,17)
InChIKeyKNWPCYJMMYSGIV-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.87
Rot. Bonds7

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

2-[prop-2-enyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid (PubChem CID 79277058) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-[prop-2-enyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-enyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid
PubChem CID79277058
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name2-[prop-2-enyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1nc(-c2cccs2)no1
InChIInChI=1S/C12H13N3O3S/c1-2-5-15(8-11(16)17)7-10-13-12(14-18-10)9-4-3-6-19-9/h2-4,6H,1,5,7-8H2,(H,16,17)
InChIKeyKNWPCYJMMYSGIV-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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Related Compounds

2-[prop-2-enyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid
CID 79275615
2-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid
CID 55096844
methyl 3-[benzyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoate
CID 47084637
2-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]-2-methylpropanoic acid
CID 62820836
2-[propan-2-yl-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]acetic acid
CID 119198537
2-methoxy-N-(2-methoxyethyl)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 78807249
1,1-difluoro-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-2-one
CID 63346751
N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 38911730
N-(2-methylphenyl)-2-[propyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetamide
CID 38176764
2-[2-methoxyethyl-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]acetic acid
CID 119189502
N-methyl-2-phenylsulfanyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 50874859
2-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]acetic acid
CID 107461289

Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-enyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[prop-2-enyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid (CID 79277058) is 2-[prop-2-enyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[prop-2-enyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[prop-2-enyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid is C=CCN(CC(=O)O)Cc1nc(-c2cccs2)no1.
What is the InChIKey of 2-[prop-2-enyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid?
The InChIKey is KNWPCYJMMYSGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-2-5-15(8-11(16)17)7-10-13-12(14-18-10)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-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid?
2-[prop-2-enyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-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-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid is sourced from PubChem (CID 79277058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).