(2S)-N-(pyridin-3-ylmethyl)-1,4-dioxane-2-carboxamide

C11H14N2O3 — CID 39890239

IUPAC(2S)-N-(pyridin-3-ylmethyl)-1,4-dioxane-2-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1COCCO1
InChIInChI=1S/C11H14N2O3/c14-11(10-8-15-4-5-16-10)13-7-9-2-1-3-12-6-9/h1-3,6,10H,4-5,7-8H2,(H,13,14)/t10-/m0/s1
InChIKeyTZVVZXLQUPNBIK-JTQLQIEISA-N
MW222.24 g/mol
LogP0.11
Rot. Bonds3

About (2S)-N-(pyridin-3-ylmethyl)-1,4-dioxane-2-carboxamide

(2S)-N-(pyridin-3-ylmethyl)-1,4-dioxane-2-carboxamide (PubChem CID 39890239) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is (2S)-N-(pyridin-3-ylmethyl)-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(pyridin-3-ylmethyl)-1,4-dioxane-2-carboxamide
PubChem CID39890239
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name(2S)-N-(pyridin-3-ylmethyl)-1,4-dioxane-2-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1COCCO1
InChIInChI=1S/C11H14N2O3/c14-11(10-8-15-4-5-16-10)13-7-9-2-1-3-12-6-9/h1-3,6,10H,4-5,7-8H2,(H,13,14)/t10-/m0/s1
InChIKeyTZVVZXLQUPNBIK-JTQLQIEISA-N
XLogP0.11
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(pyridin-4-ylmethyl)-1,4-dioxane-2-carboxamide
CID 94180635
5-[(1,4-dioxane-2-carbonylamino)methyl]pyridine-2-carboxylic acid
CID 81098748
(2R)-N-(pyridin-3-ylmethyl)-4-pyrimidin-5-ylmorpholine-2-carboxamide
CID 95826619
N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 25236359
N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 595870
(2R)-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]oxolane-2-carboxamide
CID 51725557
N-(pyridin-3-ylmethyl)adamantane-2-carboxamide
CID 46532026
1-N-benzyl-4-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147891
(5R)-3-phenyl-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 129360275
N-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-1,4-dioxane-2-carboxamide
CID 126842029
(2S)-N-[(5-methylthiophen-2-yl)methyl]-1,4-dioxane-2-carboxamide
CID 94200175
(2S,3S)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 40636476

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(pyridin-3-ylmethyl)-1,4-dioxane-2-carboxamide?
The IUPAC name of (2S)-N-(pyridin-3-ylmethyl)-1,4-dioxane-2-carboxamide (CID 39890239) is (2S)-N-(pyridin-3-ylmethyl)-1,4-dioxane-2-carboxamide.
What is the SMILES notation for (2S)-N-(pyridin-3-ylmethyl)-1,4-dioxane-2-carboxamide?
The canonical SMILES for (2S)-N-(pyridin-3-ylmethyl)-1,4-dioxane-2-carboxamide is O=C(NCc1cccnc1)[C@@H]1COCCO1.
What is the InChIKey of (2S)-N-(pyridin-3-ylmethyl)-1,4-dioxane-2-carboxamide?
The InChIKey is TZVVZXLQUPNBIK-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14N2O3/c14-11(10-8-15-4-5-16-10)13-7-9-2-1-3-12-6-9/h1-3,6,10H,4-5,7-8H2,(H,13,14)/t10-/m0/s1.
What are the key properties of (2S)-N-(pyridin-3-ylmethyl)-1,4-dioxane-2-carboxamide?
(2S)-N-(pyridin-3-ylmethyl)-1,4-dioxane-2-carboxamide has a molecular weight of 222.24 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(pyridin-3-ylmethyl)-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 39890239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).