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

C12H10N4OS — CID 65215727

IUPACN-[2-(3-aminoprop-1-ynyl)phenyl]thiadiazole-5-carboxamide
SMILESNCC#Cc1ccccc1NC(=O)c1cnns1
InChIInChI=1S/C12H10N4OS/c13-7-3-5-9-4-1-2-6-10(9)15-12(17)11-8-14-16-18-11/h1-2,4,6,8H,7,13H2,(H,15,17)
InChIKeyTXHCUUCFQNHSLE-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.10
Rot. Bonds2

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

N-[2-(3-aminoprop-1-ynyl)phenyl]thiadiazole-5-carboxamide (PubChem CID 65215727) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is N-[2-(3-aminoprop-1-ynyl)phenyl]thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3-aminoprop-1-ynyl)phenyl]thiadiazole-5-carboxamide
PubChem CID65215727
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC NameN-[2-(3-aminoprop-1-ynyl)phenyl]thiadiazole-5-carboxamide
SMILESNCC#Cc1ccccc1NC(=O)c1cnns1
InChIInChI=1S/C12H10N4OS/c13-7-3-5-9-4-1-2-6-10(9)15-12(17)11-8-14-16-18-11/h1-2,4,6,8H,7,13H2,(H,15,17)
InChIKeyTXHCUUCFQNHSLE-UHFFFAOYSA-N
XLogP1.10
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.10
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-[2-(3-aminoprop-1-ynyl)phenyl]thiophene-2-carboxamide
CID 54923009
N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]thiadiazole-5-carboxamide
CID 65214935
N-[2-(3-aminoprop-1-ynyl)phenyl]-5-methylpyrazine-2-carboxamide
CID 62201045
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiadiazole-5-carboxamide
CID 82766896
N-[2-(3-aminoprop-1-ynyl)phenyl]-2-chlorofuran-3-carboxamide
CID 106688746
N-(3-hydroxy-2-methylphenyl)thiadiazole-5-carboxamide
CID 65215255
N-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide
CID 79214095
N-[2-(3-aminoprop-1-ynyl)phenyl]-2-methoxybenzamide
CID 60802368
N-[2-(3-aminoprop-1-ynyl)phenyl]-2-chloro-5-hydroxybenzamide
CID 106502755
N-[2-(3-aminoprop-1-ynyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 60803050
N-[2-(3-aminoprop-1-ynyl)phenyl]-2-pyridin-3-ylacetamide
CID 62689712
N-[2-(cyanomethoxy)phenyl]thiadiazole-5-carboxamide
CID 65215145

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoprop-1-ynyl)phenyl]thiadiazole-5-carboxamide?
The IUPAC name of N-[2-(3-aminoprop-1-ynyl)phenyl]thiadiazole-5-carboxamide (CID 65215727) is N-[2-(3-aminoprop-1-ynyl)phenyl]thiadiazole-5-carboxamide.
What is the SMILES notation for N-[2-(3-aminoprop-1-ynyl)phenyl]thiadiazole-5-carboxamide?
The canonical SMILES for N-[2-(3-aminoprop-1-ynyl)phenyl]thiadiazole-5-carboxamide is NCC#Cc1ccccc1NC(=O)c1cnns1.
What is the InChIKey of N-[2-(3-aminoprop-1-ynyl)phenyl]thiadiazole-5-carboxamide?
The InChIKey is TXHCUUCFQNHSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c13-7-3-5-9-4-1-2-6-10(9)15-12(17)11-8-14-16-18-11/h1-2,4,6,8H,7,13H2,(H,15,17).
What are the key properties of N-[2-(3-aminoprop-1-ynyl)phenyl]thiadiazole-5-carboxamide?
N-[2-(3-aminoprop-1-ynyl)phenyl]thiadiazole-5-carboxamide has a molecular weight of 258.31 g/mol, XLogP of 1.10, 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)phenyl]thiadiazole-5-carboxamide is sourced from PubChem (CID 65215727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).