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

C12H15N3O3S — CID 66484649

IUPAC3-(3-aminoprop-1-ynyl)-N-(2-methylsulfonylethyl)pyridine-4-carboxamide
SMILESCS(=O)(=O)CCNC(=O)c1ccncc1C#CCN
InChIInChI=1S/C12H15N3O3S/c1-19(17,18)8-7-15-12(16)11-4-6-14-9-10(11)3-2-5-13/h4,6,9H,5,7-8,13H2,1H3,(H,15,16)
InChIKeyQCMMHXOQDGYPRL-UHFFFAOYSA-N
MW281.34 g/mol
LogP-0.83
Rot. Bonds4

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

3-(3-aminoprop-1-ynyl)-N-(2-methylsulfonylethyl)pyridine-4-carboxamide (PubChem CID 66484649) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(2-methylsulfonylethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(2-methylsulfonylethyl)pyridine-4-carboxamide
PubChem CID66484649
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(2-methylsulfonylethyl)pyridine-4-carboxamide
SMILESCS(=O)(=O)CCNC(=O)c1ccncc1C#CCN
InChIInChI=1S/C12H15N3O3S/c1-19(17,18)8-7-15-12(16)11-4-6-14-9-10(11)3-2-5-13/h4,6,9H,5,7-8,13H2,1H3,(H,15,16)
InChIKeyQCMMHXOQDGYPRL-UHFFFAOYSA-N
XLogP-0.83
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 5-0.83
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

3-(4-hydroxybut-1-ynyl)-N-(2-methylsulfonylethyl)pyridine-4-carboxamide
CID 66483043
3-(3-aminoprop-1-ynyl)-N-propylpyridine-4-carboxamide
CID 66483862
3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide
CID 66481909
2-[[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]amino]ethyl carbamate
CID 83203212
3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylethyl)pyridine-4-carboxamide
CID 66473056
3-(3-aminoprop-1-ynyl)-N-(2-pyridin-3-ylethyl)pyridine-4-carboxamide
CID 66484263
3-(3-aminoprop-1-ynyl)-N-[2-(1-methylimidazol-2-yl)ethyl]pyridine-4-carboxamide
CID 66484279
3-(3-aminoprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-4-carboxamide
CID 66472455
3-(3-aminoprop-1-ynyl)-N-[(5-ethylthiophen-2-yl)methyl]pyridine-4-carboxamide
CID 106014577
3-(3-aminoprop-1-ynyl)-N-[(4-fluorophenyl)methyl]pyridine-4-carboxamide
CID 66483281
3-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyridine-4-carboxamide
CID 66483865
3-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)pyridine-4-carboxamide
CID 66482239

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(2-methylsulfonylethyl)pyridine-4-carboxamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(2-methylsulfonylethyl)pyridine-4-carboxamide (CID 66484649) is 3-(3-aminoprop-1-ynyl)-N-(2-methylsulfonylethyl)pyridine-4-carboxamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(2-methylsulfonylethyl)pyridine-4-carboxamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(2-methylsulfonylethyl)pyridine-4-carboxamide is CS(=O)(=O)CCNC(=O)c1ccncc1C#CCN.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(2-methylsulfonylethyl)pyridine-4-carboxamide?
The InChIKey is QCMMHXOQDGYPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-19(17,18)8-7-15-12(16)11-4-6-14-9-10(11)3-2-5-13/h4,6,9H,5,7-8,13H2,1H3,(H,15,16).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(2-methylsulfonylethyl)pyridine-4-carboxamide?
3-(3-aminoprop-1-ynyl)-N-(2-methylsulfonylethyl)pyridine-4-carboxamide has a molecular weight of 281.34 g/mol, XLogP of -0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-(2-methylsulfonylethyl)pyridine-4-carboxamide is sourced from PubChem (CID 66484649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).