5-(3-aminoprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-3-carboxamide

C15H19N3OS — CID 80612685

IUPAC5-(3-aminoprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-3-carboxamide
SMILESNCC#Cc1cncc(C(=O)NCC2CCCCS2)c1
InChIInChI=1S/C15H19N3OS/c16-6-3-4-12-8-13(10-17-9-12)15(19)18-11-14-5-1-2-7-20-14/h8-10,14H,1-2,5-7,11,16H2,(H,18,19)
InChIKeyGQOCDXKCDSJFBE-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.41
Rot. Bonds3

About 5-(3-aminoprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-3-carboxamide

5-(3-aminoprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-3-carboxamide (PubChem CID 80612685) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-3-carboxamide
PubChem CID80612685
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name5-(3-aminoprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-3-carboxamide
SMILESNCC#Cc1cncc(C(=O)NCC2CCCCS2)c1
InChIInChI=1S/C15H19N3OS/c16-6-3-4-12-8-13(10-17-9-12)15(19)18-11-14-5-1-2-7-20-14/h8-10,14H,1-2,5-7,11,16H2,(H,18,19)
InChIKeyGQOCDXKCDSJFBE-UHFFFAOYSA-N
XLogP1.41
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.41
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

5-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-2-ylmethyl)benzamide
CID 80586292
5-(3-aminoprop-1-ynyl)-N-(1-methylcyclobutyl)pyridine-3-carboxamide
CID 113485891
5-(3-aminoprop-1-ynyl)-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 54974505
methyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-3-carbonyl]amino]acetate
CID 54974362
2,6-dichloro-N-(thian-2-ylmethyl)pyridine-4-carboxamide
CID 80600468
3-(3-aminoprop-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide
CID 80586271
5-(3-aminoprop-1-ynyl)-N-(cyclopentylmethyl)-N-methylpyridine-3-carboxamide
CID 63655551
5-(3-hydroxyprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-2-carboxamide
CID 80612844
4-cyano-N-(thian-2-ylmethyl)benzamide
CID 80599895
5-(3-aminoprop-1-ynyl)-N-(2-propan-2-yloxyethyl)pyridine-3-carboxamide
CID 104764922
5-(3-aminoprop-1-ynyl)-N',N'-dimethylpyridine-3-carbohydrazide
CID 83023049
5-(3-aminoprop-1-ynyl)-N-(2-methoxycyclopentyl)pyridine-3-carboxamide
CID 62086672

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-3-carboxamide (CID 80612685) is 5-(3-aminoprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-3-carboxamide is NCC#Cc1cncc(C(=O)NCC2CCCCS2)c1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-3-carboxamide?
The InChIKey is GQOCDXKCDSJFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c16-6-3-4-12-8-13(10-17-9-12)15(19)18-11-14-5-1-2-7-20-14/h8-10,14H,1-2,5-7,11,16H2,(H,18,19).
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-3-carboxamide?
5-(3-aminoprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-3-carboxamide has a molecular weight of 289.40 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 80612685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).