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

C12H9FN4OS — CID 114913806

IUPAC5-(3-aminoprop-1-ynyl)-2-fluoro-N-(thiadiazol-5-yl)benzamide
SMILESNCC#Cc1ccc(F)c(C(=O)Nc2cnns2)c1
InChIInChI=1S/C12H9FN4OS/c13-10-4-3-8(2-1-5-14)6-9(10)12(18)16-11-7-15-17-19-11/h3-4,6-7H,5,14H2,(H,16,18)
InChIKeyIMPJBAQDMBWMNS-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.24
Rot. Bonds2

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

5-(3-aminoprop-1-ynyl)-2-fluoro-N-(thiadiazol-5-yl)benzamide (PubChem CID 114913806) has the molecular formula C12H9FN4OS and a molecular weight of 276.30 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(thiadiazol-5-yl)benzamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-2-fluoro-N-(thiadiazol-5-yl)benzamide
PubChem CID114913806
Molecular FormulaC12H9FN4OS
Molecular Weight276.30 g/mol
Exact Mass276.05
IUPAC Name5-(3-aminoprop-1-ynyl)-2-fluoro-N-(thiadiazol-5-yl)benzamide
SMILESNCC#Cc1ccc(F)c(C(=O)Nc2cnns2)c1
InChIInChI=1S/C12H9FN4OS/c13-10-4-3-8(2-1-5-14)6-9(10)12(18)16-11-7-15-17-19-11/h3-4,6-7H,5,14H2,(H,16,18)
InChIKeyIMPJBAQDMBWMNS-UHFFFAOYSA-N
XLogP1.24
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.24
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

5-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2-oxazol-3-yl)benzamide
CID 55131063
4-chloro-2-fluoro-N-(thiadiazol-5-yl)benzamide
CID 99789672
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzamide
CID 106897516
5-(3-aminoprop-1-ynyl)-N-butyl-2-fluorobenzamide
CID 60821115
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 60822533
N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-2-fluorobenzamide
CID 106098212
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 106295376
5-fluoro-2-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzamide
CID 114913730
5-(3-aminoprop-1-ynyl)-2-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106217826
5-(3-aminoprop-1-ynyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluorobenzamide
CID 61466175
5-(3-aminoprop-1-ynyl)-2-fluoro-N-morpholin-4-ylbenzamide
CID 83023656
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-fluoro-4-pyridinyl)benzamide
CID 107595348

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(thiadiazol-5-yl)benzamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(thiadiazol-5-yl)benzamide (CID 114913806) is 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(thiadiazol-5-yl)benzamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(thiadiazol-5-yl)benzamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(thiadiazol-5-yl)benzamide is NCC#Cc1ccc(F)c(C(=O)Nc2cnns2)c1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(thiadiazol-5-yl)benzamide?
The InChIKey is IMPJBAQDMBWMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4OS/c13-10-4-3-8(2-1-5-14)6-9(10)12(18)16-11-7-15-17-19-11/h3-4,6-7H,5,14H2,(H,16,18).
What are the key properties of 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(thiadiazol-5-yl)benzamide?
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(thiadiazol-5-yl)benzamide has a molecular weight of 276.30 g/mol, XLogP of 1.24, 2 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-(thiadiazol-5-yl)benzamide is sourced from PubChem (CID 114913806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).