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

C13H11FN4OS — CID 60812729

IUPACN-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1ccc(F)cc1C#CCN
InChIInChI=1S/C13H11FN4OS/c1-8-12(20-18-17-8)13(19)16-11-5-4-10(14)7-9(11)3-2-6-15/h4-5,7H,6,15H2,1H3,(H,16,19)
InChIKeySWIIIJXQIUJFNF-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.55
Rot. Bonds2

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

N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 60812729) has the molecular formula C13H11FN4OS and a molecular weight of 290.32 g/mol. Its IUPAC name is N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4-methylthiadiazole-5-carboxamide
PubChem CID60812729
Molecular FormulaC13H11FN4OS
Molecular Weight290.32 g/mol
Exact Mass290.06
IUPAC NameN-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1ccc(F)cc1C#CCN
InChIInChI=1S/C13H11FN4OS/c1-8-12(20-18-17-8)13(19)16-11-5-4-10(14)7-9(11)3-2-6-15/h4-5,7H,6,15H2,1H3,(H,16,19)
InChIKeySWIIIJXQIUJFNF-UHFFFAOYSA-N
XLogP1.55
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.55
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

N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-4-methylthiadiazole-5-carboxamide
CID 81288310
N-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 60803056
N-(2-bromo-5-fluorophenyl)-4-methylthiadiazole-5-carboxamide
CID 103579445
methyl N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]carbamate
CID 60814781
N-[3-(3-aminoprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 60802744
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]thiophene-2-carboxamide
CID 60813557
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2,2-dimethylpropanamide
CID 60814903
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide
CID 107578523
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide
CID 82767195
N-(2-cyano-4-fluorophenyl)-4-ethylthiadiazole-5-carboxamide
CID 79953365
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-5-hydroxypyridine-3-carboxamide
CID 63850539
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 65432952

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4-methylthiadiazole-5-carboxamide (CID 60812729) is N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)Nc1ccc(F)cc1C#CCN.
What is the InChIKey of N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is SWIIIJXQIUJFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4OS/c1-8-12(20-18-17-8)13(19)16-11-5-4-10(14)7-9(11)3-2-6-15/h4-5,7H,6,15H2,1H3,(H,16,19).
What are the key properties of N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4-methylthiadiazole-5-carboxamide?
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 290.32 g/mol, XLogP of 1.55, 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]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 60812729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).