N-[(4,5-dimethylthiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide

C16H16N2O2S — CID 65245893

IUPACN-[(4,5-dimethylthiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide
SMILESCc1cc(CNC(=O)c2cncc(C#CCO)c2)sc1C
InChIInChI=1S/C16H16N2O2S/c1-11-6-15(21-12(11)2)10-18-16(20)14-7-13(4-3-5-19)8-17-9-14/h6-9,19H,5,10H2,1-2H3,(H,18,20)
InChIKeyAIOUFMUPOHAFTQ-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.03
Rot. Bonds3

About N-[(4,5-dimethylthiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide

N-[(4,5-dimethylthiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide (PubChem CID 65245893) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-[(4,5-dimethylthiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4,5-dimethylthiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide
PubChem CID65245893
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC NameN-[(4,5-dimethylthiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide
SMILESCc1cc(CNC(=O)c2cncc(C#CCO)c2)sc1C
InChIInChI=1S/C16H16N2O2S/c1-11-6-15(21-12(11)2)10-18-16(20)14-7-13(4-3-5-19)8-17-9-14/h6-9,19H,5,10H2,1-2H3,(H,18,20)
InChIKeyAIOUFMUPOHAFTQ-UHFFFAOYSA-N
XLogP2.03
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.03
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

N-[(4,5-dimethylthiophen-2-yl)methyl]-5-hydroxypyridine-3-carboxamide
CID 65244137
N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide
CID 115991509
N-(2-amino-2-oxoethyl)-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide
CID 54975137
3-(3-aminoprop-1-ynyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide
CID 65245267
5-(3-hydroxyprop-1-ynyl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]pyridine-3-carboxamide
CID 106422282
N-(3-amino-3-oxopropyl)-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide
CID 54974696
5-(3-hydroxyprop-1-ynyl)-N-pentan-3-ylpyridine-3-carboxamide
CID 54975093
4-cyano-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide
CID 65243956
5-(3-hydroxyprop-1-ynyl)-N-[3-(methanesulfonamido)propyl]pyridine-3-carboxamide
CID 106342053
5-(4-hydroxybut-1-ynyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridine-3-carboxamide
CID 63283949
5-(3-hydroxyprop-1-ynyl)-N-(3-methylpentan-3-yl)pyridine-3-carboxamide
CID 106331039
N-hexan-3-yl-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide
CID 55033591

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethylthiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide?
The IUPAC name of N-[(4,5-dimethylthiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide (CID 65245893) is N-[(4,5-dimethylthiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(4,5-dimethylthiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(4,5-dimethylthiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide is Cc1cc(CNC(=O)c2cncc(C#CCO)c2)sc1C.
What is the InChIKey of N-[(4,5-dimethylthiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide?
The InChIKey is AIOUFMUPOHAFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-11-6-15(21-12(11)2)10-18-16(20)14-7-13(4-3-5-19)8-17-9-14/h6-9,19H,5,10H2,1-2H3,(H,18,20).
What are the key properties of N-[(4,5-dimethylthiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide?
N-[(4,5-dimethylthiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide has a molecular weight of 300.38 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethylthiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide is sourced from PubChem (CID 65245893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).