3-(3-aminoprop-1-ynyl)-N-(4-methylsulfanylphenyl)pyridine-2-carboxamide

C16H15N3OS — CID 107523480

IUPAC3-(3-aminoprop-1-ynyl)-N-(4-methylsulfanylphenyl)pyridine-2-carboxamide
SMILESCSc1ccc(NC(=O)c2ncccc2C#CCN)cc1
InChIInChI=1S/C16H15N3OS/c1-21-14-8-6-13(7-9-14)19-16(20)15-12(4-2-10-17)5-3-11-18-15/h3,5-9,11H,10,17H2,1H3,(H,19,20)
InChIKeyKATXXCLTZRAUHT-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.37
Rot. Bonds3

About 3-(3-aminoprop-1-ynyl)-N-(4-methylsulfanylphenyl)pyridine-2-carboxamide

3-(3-aminoprop-1-ynyl)-N-(4-methylsulfanylphenyl)pyridine-2-carboxamide (PubChem CID 107523480) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(4-methylsulfanylphenyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(4-methylsulfanylphenyl)pyridine-2-carboxamide
PubChem CID107523480
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(4-methylsulfanylphenyl)pyridine-2-carboxamide
SMILESCSc1ccc(NC(=O)c2ncccc2C#CCN)cc1
InChIInChI=1S/C16H15N3OS/c1-21-14-8-6-13(7-9-14)19-16(20)15-12(4-2-10-17)5-3-11-18-15/h3,5-9,11H,10,17H2,1H3,(H,19,20)
InChIKeyKATXXCLTZRAUHT-UHFFFAOYSA-N
XLogP2.37
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminoprop-1-ynyl)-N-(3,5-dichlorophenyl)pyridine-2-carboxamide
CID 107523498
N-(4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)pyridine-2-carboxamide
CID 107520897
3-(3-aminoprop-1-ynyl)-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide
CID 107523796
N-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide
CID 79214098
3-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-pyridinyl)pyridine-2-carboxamide
CID 107595336
3-(3-aminoprop-1-ynyl)-N-(2,5-dimethylpyrazol-3-yl)pyridine-2-carboxamide
CID 107523549
3-(3-aminoprop-1-ynyl)-N-(4-chloro-2-methylphenyl)pyridine-2-carboxamide
CID 107523760
3-(3-aminoprop-1-ynyl)-N-benzylpyridine-2-carboxamide
CID 107523440
methyl 3-[[3-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]amino]propanoate
CID 107523903
3-(3-aminoprop-1-ynyl)-N-(3,3-dimethylbutan-2-yl)pyridine-2-carboxamide
CID 107524757
N-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide
CID 79214095
3-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylpyridine-2-carboxamide
CID 107589634

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(4-methylsulfanylphenyl)pyridine-2-carboxamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(4-methylsulfanylphenyl)pyridine-2-carboxamide (CID 107523480) is 3-(3-aminoprop-1-ynyl)-N-(4-methylsulfanylphenyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(4-methylsulfanylphenyl)pyridine-2-carboxamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(4-methylsulfanylphenyl)pyridine-2-carboxamide is CSc1ccc(NC(=O)c2ncccc2C#CCN)cc1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(4-methylsulfanylphenyl)pyridine-2-carboxamide?
The InChIKey is KATXXCLTZRAUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-21-14-8-6-13(7-9-14)19-16(20)15-12(4-2-10-17)5-3-11-18-15/h3,5-9,11H,10,17H2,1H3,(H,19,20).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(4-methylsulfanylphenyl)pyridine-2-carboxamide?
3-(3-aminoprop-1-ynyl)-N-(4-methylsulfanylphenyl)pyridine-2-carboxamide has a molecular weight of 297.38 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-(4-methylsulfanylphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 107523480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).