5-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide

C13H11FN4O2 — CID 106406855

IUPAC5-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
SMILESNCC#Cc1ccc(F)c(C(=O)NCc2ncon2)c1
InChIInChI=1S/C13H11FN4O2/c14-11-4-3-9(2-1-5-15)6-10(11)13(19)16-7-12-17-8-20-18-12/h3-4,6,8H,5,7,15H2,(H,16,19)
InChIKeyMBVJGHATFICLMW-UHFFFAOYSA-N
MW274.26 g/mol
LogP0.45
Rot. Bonds3

About 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide

5-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide (PubChem CID 106406855) has the molecular formula C13H11FN4O2 and a molecular weight of 274.26 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
PubChem CID106406855
Molecular FormulaC13H11FN4O2
Molecular Weight274.26 g/mol
Exact Mass274.09
IUPAC Name5-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
SMILESNCC#Cc1ccc(F)c(C(=O)NCc2ncon2)c1
InChIInChI=1S/C13H11FN4O2/c14-11-4-3-9(2-1-5-15)6-10(11)13(19)16-7-12-17-8-20-18-12/h3-4,6,8H,5,7,15H2,(H,16,19)
InChIKeyMBVJGHATFICLMW-UHFFFAOYSA-N
XLogP0.45
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406637
3-(3-aminoprop-1-ynyl)-5-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406846
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2-oxazol-3-yl)benzamide
CID 55131063
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 60822533
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzamide
CID 106897516
3-(3-aminoprop-1-ynyl)-4-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406870
5-(3-aminoprop-1-ynyl)-N-butyl-2-fluorobenzamide
CID 60821115
3-(3-aminoprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)pyridine-2-carboxamide
CID 106406851
2-(3-aminoprop-1-ynyl)-4-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 106406938
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 106406568
2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 106406953
2-amino-3-fluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106397156

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide (CID 106406855) is 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide is NCC#Cc1ccc(F)c(C(=O)NCc2ncon2)c1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide?
The InChIKey is MBVJGHATFICLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O2/c14-11-4-3-9(2-1-5-15)6-10(11)13(19)16-7-12-17-8-20-18-12/h3-4,6,8H,5,7,15H2,(H,16,19).
What are the key properties of 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide?
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide has a molecular weight of 274.26 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide is sourced from PubChem (CID 106406855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).