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

C17H17ClN2O3 — CID 94628131

IUPAC(2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-1,4-dioxane-2-carboxamide
SMILESO=C([C@@H]1COCCO1)N(Cc1ccccn1)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O3/c18-13-4-6-15(7-5-13)20(11-14-3-1-2-8-19-14)17(21)16-12-22-9-10-23-16/h1-8,16H,9-12H2/t16-/m0/s1
InChIKeyPZMUJTJADMJZPM-INIZCTEOSA-N
MW332.79 g/mol
LogP2.68
Rot. Bonds4

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

(2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-1,4-dioxane-2-carboxamide (PubChem CID 94628131) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is (2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-1,4-dioxane-2-carboxamide
PubChem CID94628131
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name(2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-1,4-dioxane-2-carboxamide
SMILESO=C([C@@H]1COCCO1)N(Cc1ccccn1)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O3/c18-13-4-6-15(7-5-13)20(11-14-3-1-2-8-19-14)17(21)16-12-22-9-10-23-16/h1-8,16H,9-12H2/t16-/m0/s1
InChIKeyPZMUJTJADMJZPM-INIZCTEOSA-N
XLogP2.68
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-1,4-dioxane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-1,4-dioxane-2-carboxamide?
The IUPAC name of (2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-1,4-dioxane-2-carboxamide (CID 94628131) is (2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-1,4-dioxane-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-1,4-dioxane-2-carboxamide?
The canonical SMILES for (2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-1,4-dioxane-2-carboxamide is O=C([C@@H]1COCCO1)N(Cc1ccccn1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-1,4-dioxane-2-carboxamide?
The InChIKey is PZMUJTJADMJZPM-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c18-13-4-6-15(7-5-13)20(11-14-3-1-2-8-19-14)17(21)16-12-22-9-10-23-16/h1-8,16H,9-12H2/t16-/m0/s1.
What are the key properties of (2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-1,4-dioxane-2-carboxamide?
(2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-1,4-dioxane-2-carboxamide has a molecular weight of 332.79 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 94628131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).