N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]thiadiazole-5-carboxamide

C12H9FN4OS — CID 65214993

IUPACN-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]thiadiazole-5-carboxamide
SMILESNCC#Cc1cc(F)ccc1NC(=O)c1cnns1
InChIInChI=1S/C12H9FN4OS/c13-9-3-4-10(8(6-9)2-1-5-14)16-12(18)11-7-15-17-19-11/h3-4,6-7H,5,14H2,(H,16,18)
InChIKeyAUEPBFQKXQNYNC-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.24
Rot. Bonds2

About N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]thiadiazole-5-carboxamide

N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]thiadiazole-5-carboxamide (PubChem CID 65214993) has the molecular formula C12H9FN4OS and a molecular weight of 276.30 g/mol. Its IUPAC name is N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]thiadiazole-5-carboxamide
PubChem CID65214993
Molecular FormulaC12H9FN4OS
Molecular Weight276.30 g/mol
Exact Mass276.05
IUPAC NameN-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]thiadiazole-5-carboxamide
SMILESNCC#Cc1cc(F)ccc1NC(=O)c1cnns1
InChIInChI=1S/C12H9FN4OS/c13-9-3-4-10(8(6-9)2-1-5-14)16-12(18)11-7-15-17-19-11/h3-4,6-7H,5,14H2,(H,16,18)
InChIKeyAUEPBFQKXQNYNC-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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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]thiadiazole-5-carboxamide?
The IUPAC name of N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]thiadiazole-5-carboxamide (CID 65214993) is N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]thiadiazole-5-carboxamide.
What is the SMILES notation for N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]thiadiazole-5-carboxamide?
The canonical SMILES for N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]thiadiazole-5-carboxamide is NCC#Cc1cc(F)ccc1NC(=O)c1cnns1.
What is the InChIKey of N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]thiadiazole-5-carboxamide?
The InChIKey is AUEPBFQKXQNYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4OS/c13-9-3-4-10(8(6-9)2-1-5-14)16-12(18)11-7-15-17-19-11/h3-4,6-7H,5,14H2,(H,16,18).
What are the key properties of N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]thiadiazole-5-carboxamide?
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]thiadiazole-5-carboxamide 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 N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]thiadiazole-5-carboxamide is sourced from PubChem (CID 65214993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).