4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methylsulfanylpropyl)benzamide

C14H17FN2OS — CID 63961199

IUPAC4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methylsulfanylpropyl)benzamide
SMILESCSCCCNC(=O)c1ccc(C#CCN)cc1F
InChIInChI=1S/C14H17FN2OS/c1-19-9-3-8-17-14(18)12-6-5-11(4-2-7-16)10-13(12)15/h5-6,10H,3,7-9,16H2,1H3,(H,17,18)
InChIKeyPJKOLYWYVOCGAW-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.62
Rot. Bonds5

About 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methylsulfanylpropyl)benzamide

4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methylsulfanylpropyl)benzamide (PubChem CID 63961199) has the molecular formula C14H17FN2OS and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methylsulfanylpropyl)benzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methylsulfanylpropyl)benzamide
PubChem CID63961199
Molecular FormulaC14H17FN2OS
Molecular Weight280.37 g/mol
Exact Mass280.10
IUPAC Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methylsulfanylpropyl)benzamide
SMILESCSCCCNC(=O)c1ccc(C#CCN)cc1F
InChIInChI=1S/C14H17FN2OS/c1-19-9-3-8-17-14(18)12-6-5-11(4-2-7-16)10-13(12)15/h5-6,10H,3,7-9,16H2,1H3,(H,17,18)
InChIKeyPJKOLYWYVOCGAW-UHFFFAOYSA-N
XLogP1.62
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminoprop-1-ynyl)-N-[2-(diethylamino)ethyl]-2-fluorobenzamide
CID 60820857
4-(3-aminoprop-1-ynyl)-2-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
CID 60822006
4-amino-2-fluoro-N-(3-methylsulfanylpropyl)benzamide
CID 63980672
5-(3-aminoprop-1-ynyl)-N-butyl-2-fluorobenzamide
CID 60821115
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
CID 54921728
5-(3-aminoprop-1-ynyl)-N-(3-methylsulfanylpropyl)pyridine-2-carboxamide
CID 63961406
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pentylbenzamide
CID 60817068
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-methylsulfanylethyl)benzamide
CID 63958382
N-butyl-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
CID 60817076
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-propylbenzamide
CID 60816257
4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(3-methylcyclopentyl)methyl]benzamide
CID 107414978
N-[2-(carbamoylamino)ethyl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 83114949

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methylsulfanylpropyl)benzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methylsulfanylpropyl)benzamide (CID 63961199) is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methylsulfanylpropyl)benzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methylsulfanylpropyl)benzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methylsulfanylpropyl)benzamide is CSCCCNC(=O)c1ccc(C#CCN)cc1F.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methylsulfanylpropyl)benzamide?
The InChIKey is PJKOLYWYVOCGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2OS/c1-19-9-3-8-17-14(18)12-6-5-11(4-2-7-16)10-13(12)15/h5-6,10H,3,7-9,16H2,1H3,(H,17,18).
What are the key properties of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methylsulfanylpropyl)benzamide?
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methylsulfanylpropyl)benzamide has a molecular weight of 280.37 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methylsulfanylpropyl)benzamide is sourced from PubChem (CID 63961199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).