N-[1-(oxan-4-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

C13H18N2O2S — CID 102559752

IUPACN-[1-(oxan-4-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCC(NC(=O)c1ccc[nH]c1=S)C1CCOCC1
InChIInChI=1S/C13H18N2O2S/c1-9(10-4-7-17-8-5-10)15-12(16)11-3-2-6-14-13(11)18/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,14,18)(H,15,16)
InChIKeyKRNKHXMAEPMLRZ-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.29
Rot. Bonds3

About N-[1-(oxan-4-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

N-[1-(oxan-4-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 102559752) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-[1-(oxan-4-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(oxan-4-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID102559752
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-[1-(oxan-4-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCC(NC(=O)c1ccc[nH]c1=S)C1CCOCC1
InChIInChI=1S/C13H18N2O2S/c1-9(10-4-7-17-8-5-10)15-12(16)11-3-2-6-14-13(11)18/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,14,18)(H,15,16)
InChIKeyKRNKHXMAEPMLRZ-UHFFFAOYSA-N
XLogP2.29
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-3-methyl-N-[1-(oxan-4-yl)ethyl]benzamide
CID 103769325
2-hydroxy-3-nitro-N-[(1R)-1-(oxan-4-yl)ethyl]benzamide
CID 99717080
3-hydroxy-N-[1-(oxan-4-yl)ethyl]benzamide
CID 113368337
ethyl (2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate
CID 88537650
2,5-dichloro-N-[1-(oxan-4-yl)ethyl]pyridine-4-carboxamide
CID 105060780
N-(1-cyclopropylethyl)-2,3-difluorobenzamide
CID 62648544
N-[(1R)-1-cyclohexylethyl]-2-(propan-2-ylamino)benzamide
CID 81389065
N-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 97020935
N-[(2S)-4-phenylbutan-2-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 25475198
2-iodo-3-methyl-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 113241559
4-hydrazinyl-2-methyl-N-[1-(oxan-4-yl)ethyl]benzamide
CID 114115346
2-(1-cyclopropylethylcarbamoyl)benzoic acid
CID 43533392

Frequently Asked Questions

What is the IUPAC name of N-[1-(oxan-4-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-[1-(oxan-4-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 102559752) is N-[1-(oxan-4-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[1-(oxan-4-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[1-(oxan-4-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is CC(NC(=O)c1ccc[nH]c1=S)C1CCOCC1.
What is the InChIKey of N-[1-(oxan-4-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is KRNKHXMAEPMLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-9(10-4-7-17-8-5-10)15-12(16)11-3-2-6-14-13(11)18/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,14,18)(H,15,16).
What are the key properties of N-[1-(oxan-4-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-[1-(oxan-4-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 266.37 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(oxan-4-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 102559752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).