3-(3-aminoprop-1-ynyl)-N-[(5-ethylthiophen-2-yl)methyl]pyridine-4-carboxamide

C16H17N3OS — CID 106014577

IUPAC3-(3-aminoprop-1-ynyl)-N-[(5-ethylthiophen-2-yl)methyl]pyridine-4-carboxamide
SMILESCCc1ccc(CNC(=O)c2ccncc2C#CCN)s1
InChIInChI=1S/C16H17N3OS/c1-2-13-5-6-14(21-13)11-19-16(20)15-7-9-18-10-12(15)4-3-8-17/h5-7,9-10H,2,8,11,17H2,1H3,(H,19,20)
InChIKeyWMVYEARPHYYTQU-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.95
Rot. Bonds4

About 3-(3-aminoprop-1-ynyl)-N-[(5-ethylthiophen-2-yl)methyl]pyridine-4-carboxamide

3-(3-aminoprop-1-ynyl)-N-[(5-ethylthiophen-2-yl)methyl]pyridine-4-carboxamide (PubChem CID 106014577) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-[(5-ethylthiophen-2-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-[(5-ethylthiophen-2-yl)methyl]pyridine-4-carboxamide
PubChem CID106014577
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name3-(3-aminoprop-1-ynyl)-N-[(5-ethylthiophen-2-yl)methyl]pyridine-4-carboxamide
SMILESCCc1ccc(CNC(=O)c2ccncc2C#CCN)s1
InChIInChI=1S/C16H17N3OS/c1-2-13-5-6-14(21-13)11-19-16(20)15-7-9-18-10-12(15)4-3-8-17/h5-7,9-10H,2,8,11,17H2,1H3,(H,19,20)
InChIKeyWMVYEARPHYYTQU-UHFFFAOYSA-N
XLogP1.95
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.95
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-propylpyridine-4-carboxamide
CID 66483862
3-(3-aminoprop-1-ynyl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]pyridine-4-carboxamide
CID 106376152
3-(3-hydroxyprop-1-ynyl)-N-[(5-methylthiophen-2-yl)methyl]pyridine-4-carboxamide
CID 66483450
N-[(5-ethylthiophen-2-yl)methyl]-3-hydroxypyridine-4-carboxamide
CID 113252821
N-[(5-ethylthiophen-2-yl)methyl]-3-hydrazinylpyridine-4-carboxamide
CID 106012825
3-(3-aminoprop-1-ynyl)-N-[(4-fluorophenyl)methyl]pyridine-4-carboxamide
CID 66483281
3-(3-aminoprop-1-ynyl)-N-(2-methylsulfonylethyl)pyridine-4-carboxamide
CID 66484649
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-[3-(dimethylamino)-2,2-dimethylpropyl]pyridine-4-carboxamide
CID 66483865
2-(3-aminoprop-1-ynyl)-N-[(3-methyl-4-pyridinyl)methyl]benzamide
CID 114701688

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-[(5-ethylthiophen-2-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-[(5-ethylthiophen-2-yl)methyl]pyridine-4-carboxamide (CID 106014577) is 3-(3-aminoprop-1-ynyl)-N-[(5-ethylthiophen-2-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-[(5-ethylthiophen-2-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-[(5-ethylthiophen-2-yl)methyl]pyridine-4-carboxamide is CCc1ccc(CNC(=O)c2ccncc2C#CCN)s1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-[(5-ethylthiophen-2-yl)methyl]pyridine-4-carboxamide?
The InChIKey is WMVYEARPHYYTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-2-13-5-6-14(21-13)11-19-16(20)15-7-9-18-10-12(15)4-3-8-17/h5-7,9-10H,2,8,11,17H2,1H3,(H,19,20).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-[(5-ethylthiophen-2-yl)methyl]pyridine-4-carboxamide?
3-(3-aminoprop-1-ynyl)-N-[(5-ethylthiophen-2-yl)methyl]pyridine-4-carboxamide has a molecular weight of 299.40 g/mol, XLogP of 1.95, 4 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-[(5-ethylthiophen-2-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 106014577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).