(2S)-N-(5-bromo-2-pyridinyl)-N-ethyl-1,4-dioxane-2-carboxamide

C12H15BrN2O3 — CID 95696783

IUPAC(2S)-N-(5-bromo-2-pyridinyl)-N-ethyl-1,4-dioxane-2-carboxamide
SMILESCCN(C(=O)[C@@H]1COCCO1)c1ccc(Br)cn1
InChIInChI=1S/C12H15BrN2O3/c1-2-15(11-4-3-9(13)7-14-11)12(16)10-8-17-5-6-18-10/h3-4,7,10H,2,5-6,8H2,1H3/t10-/m0/s1
InChIKeyORNGZQPUGGWELI-JTQLQIEISA-N
MW315.17 g/mol
LogP1.61
Rot. Bonds3

About (2S)-N-(5-bromo-2-pyridinyl)-N-ethyl-1,4-dioxane-2-carboxamide

(2S)-N-(5-bromo-2-pyridinyl)-N-ethyl-1,4-dioxane-2-carboxamide (PubChem CID 95696783) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is (2S)-N-(5-bromo-2-pyridinyl)-N-ethyl-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(5-bromo-2-pyridinyl)-N-ethyl-1,4-dioxane-2-carboxamide
PubChem CID95696783
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name(2S)-N-(5-bromo-2-pyridinyl)-N-ethyl-1,4-dioxane-2-carboxamide
SMILESCCN(C(=O)[C@@H]1COCCO1)c1ccc(Br)cn1
InChIInChI=1S/C12H15BrN2O3/c1-2-15(11-4-3-9(13)7-14-11)12(16)10-8-17-5-6-18-10/h3-4,7,10H,2,5-6,8H2,1H3/t10-/m0/s1
InChIKeyORNGZQPUGGWELI-JTQLQIEISA-N
XLogP1.61
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-bromo-2-pyridinyl)-N-ethyl-1,4-dioxane-2-carboxamide?
The IUPAC name of (2S)-N-(5-bromo-2-pyridinyl)-N-ethyl-1,4-dioxane-2-carboxamide (CID 95696783) is (2S)-N-(5-bromo-2-pyridinyl)-N-ethyl-1,4-dioxane-2-carboxamide.
What is the SMILES notation for (2S)-N-(5-bromo-2-pyridinyl)-N-ethyl-1,4-dioxane-2-carboxamide?
The canonical SMILES for (2S)-N-(5-bromo-2-pyridinyl)-N-ethyl-1,4-dioxane-2-carboxamide is CCN(C(=O)[C@@H]1COCCO1)c1ccc(Br)cn1.
What is the InChIKey of (2S)-N-(5-bromo-2-pyridinyl)-N-ethyl-1,4-dioxane-2-carboxamide?
The InChIKey is ORNGZQPUGGWELI-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-2-15(11-4-3-9(13)7-14-11)12(16)10-8-17-5-6-18-10/h3-4,7,10H,2,5-6,8H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-N-(5-bromo-2-pyridinyl)-N-ethyl-1,4-dioxane-2-carboxamide?
(2S)-N-(5-bromo-2-pyridinyl)-N-ethyl-1,4-dioxane-2-carboxamide has a molecular weight of 315.17 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-bromo-2-pyridinyl)-N-ethyl-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 95696783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).