2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide

C14H13FN4O2 — CID 106406953

IUPAC2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide
SMILESNCC#Cc1ccc(F)cc1C(=O)NCCc1ncon1
InChIInChI=1S/C14H13FN4O2/c15-11-4-3-10(2-1-6-16)12(8-11)14(20)17-7-5-13-18-9-21-19-13/h3-4,8-9H,5-7,16H2,(H,17,20)
InChIKeyXFKCMCXRGMLNFD-UHFFFAOYSA-N
MW288.28 g/mol
LogP0.49
Rot. Bonds4

About 2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide

2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide (PubChem CID 106406953) has the molecular formula C14H13FN4O2 and a molecular weight of 288.28 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide
PubChem CID106406953
Molecular FormulaC14H13FN4O2
Molecular Weight288.28 g/mol
Exact Mass288.10
IUPAC Name2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide
SMILESNCC#Cc1ccc(F)cc1C(=O)NCCc1ncon1
InChIInChI=1S/C14H13FN4O2/c15-11-4-3-10(2-1-6-16)12(8-11)14(20)17-7-5-13-18-9-21-19-13/h3-4,8-9H,5-7,16H2,(H,17,20)
InChIKeyXFKCMCXRGMLNFD-UHFFFAOYSA-N
XLogP0.49
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 50.49
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-(3-aminoprop-1-ynyl)-4-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 106406938
2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-fluorobenzamide
CID 83114793
2-[[2-(3-aminoprop-1-ynyl)-5-fluorobenzoyl]amino]ethyl carbamate
CID 83203785
2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
CID 60822004
4-amino-2-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 114182826
N-[2-(2-amino-2-oxoethoxy)ethyl]-2-(3-aminoprop-1-ynyl)-5-fluorobenzamide
CID 106240734
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406855
3-amino-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 114182827
2-(3-aminoprop-1-ynyl)-N-(cyclopentylmethyl)-5-fluorobenzamide
CID 60822341
3-(3-aminoprop-1-ynyl)-4-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406870
2-(3-aminoprop-1-ynyl)-4-fluoro-N-[2-(furan-2-yl)ethyl]benzamide
CID 61471024
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-methylsulfanylethyl)benzamide
CID 63958382

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide (CID 106406953) is 2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide is NCC#Cc1ccc(F)cc1C(=O)NCCc1ncon1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide?
The InChIKey is XFKCMCXRGMLNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O2/c15-11-4-3-10(2-1-6-16)12(8-11)14(20)17-7-5-13-18-9-21-19-13/h3-4,8-9H,5-7,16H2,(H,17,20).
What are the key properties of 2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide?
2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide has a molecular weight of 288.28 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 106406953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).