2-(3-aminoprop-1-ynyl)-5-fluoro-N-(thiolan-3-yl)benzamide

C14H15FN2OS — CID 103064470

IUPAC2-(3-aminoprop-1-ynyl)-5-fluoro-N-(thiolan-3-yl)benzamide
SMILESNCC#Cc1ccc(F)cc1C(=O)NC1CCSC1
InChIInChI=1S/C14H15FN2OS/c15-11-4-3-10(2-1-6-16)13(8-11)14(18)17-12-5-7-19-9-12/h3-4,8,12H,5-7,9,16H2,(H,17,18)
InChIKeyGYBJLAMGYKDQPU-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.37
Rot. Bonds2

About 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(thiolan-3-yl)benzamide

2-(3-aminoprop-1-ynyl)-5-fluoro-N-(thiolan-3-yl)benzamide (PubChem CID 103064470) has the molecular formula C14H15FN2OS and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(thiolan-3-yl)benzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-5-fluoro-N-(thiolan-3-yl)benzamide
PubChem CID103064470
Molecular FormulaC14H15FN2OS
Molecular Weight278.35 g/mol
Exact Mass278.09
IUPAC Name2-(3-aminoprop-1-ynyl)-5-fluoro-N-(thiolan-3-yl)benzamide
SMILESNCC#Cc1ccc(F)cc1C(=O)NC1CCSC1
InChIInChI=1S/C14H15FN2OS/c15-11-4-3-10(2-1-6-16)13(8-11)14(18)17-12-5-7-19-9-12/h3-4,8,12H,5-7,9,16H2,(H,17,18)
InChIKeyGYBJLAMGYKDQPU-UHFFFAOYSA-N
XLogP1.37
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzamide
CID 103064460
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(5-oxopyrrolidin-3-yl)benzamide
CID 106197553
2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclopentyl)-5-fluorobenzamide
CID 79871456
2-(3-aminoprop-1-ynyl)-N-cycloheptyl-4-fluorobenzamide
CID 60822472
2-(3-aminoprop-1-ynyl)-N-(cyclopentylmethyl)-5-fluorobenzamide
CID 60822341
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(thiolan-3-yl)benzenesulfonamide
CID 103064513
2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-fluorobenzamide
CID 83114793
3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)benzamide
CID 103064415
2-[[2-(3-aminoprop-1-ynyl)-5-fluorobenzoyl]amino]ethyl carbamate
CID 83203785
2-(3-aminoprop-1-ynyl)-5-fluoro-N-piperidin-1-ylbenzamide
CID 83022965
2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
CID 60822004
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(1-methylcyclopentyl)benzamide
CID 64688471

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(thiolan-3-yl)benzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(thiolan-3-yl)benzamide (CID 103064470) is 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(thiolan-3-yl)benzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(thiolan-3-yl)benzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(thiolan-3-yl)benzamide is NCC#Cc1ccc(F)cc1C(=O)NC1CCSC1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(thiolan-3-yl)benzamide?
The InChIKey is GYBJLAMGYKDQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2OS/c15-11-4-3-10(2-1-6-16)13(8-11)14(18)17-12-5-7-19-9-12/h3-4,8,12H,5-7,9,16H2,(H,17,18).
What are the key properties of 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(thiolan-3-yl)benzamide?
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(thiolan-3-yl)benzamide has a molecular weight of 278.35 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(thiolan-3-yl)benzamide is sourced from PubChem (CID 103064470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).