N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,2-oxazole-5-carboxamide

C20H23ClN4O3 — CID 166501905

IUPACN-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,2-oxazole-5-carboxamide
SMILESO=C(CN1C2CCCC1CC(NC(=O)c1ccno1)C2)Nc1ccccc1Cl
InChIInChI=1S/C20H23ClN4O3/c21-16-6-1-2-7-17(16)24-19(26)12-25-14-4-3-5-15(25)11-13(10-14)23-20(27)18-8-9-22-28-18/h1-2,6-9,13-15H,3-5,10-12H2,(H,23,27)(H,24,26)
InChIKeyRYIXJATWUJCUFT-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.08
Rot. Bonds5

About N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,2-oxazole-5-carboxamide

N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,2-oxazole-5-carboxamide (PubChem CID 166501905) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,2-oxazole-5-carboxamide
PubChem CID166501905
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC NameN-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,2-oxazole-5-carboxamide
SMILESO=C(CN1C2CCCC1CC(NC(=O)c1ccno1)C2)Nc1ccccc1Cl
InChIInChI=1S/C20H23ClN4O3/c21-16-6-1-2-7-17(16)24-19(26)12-25-14-4-3-5-15(25)11-13(10-14)23-20(27)18-8-9-22-28-18/h1-2,6-9,13-15H,3-5,10-12H2,(H,23,27)(H,24,26)
InChIKeyRYIXJATWUJCUFT-UHFFFAOYSA-N
XLogP3.08
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,2-oxazole-5-carboxamide (CID 166501905) is N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,2-oxazole-5-carboxamide is O=C(CN1C2CCCC1CC(NC(=O)c1ccno1)C2)Nc1ccccc1Cl.
What is the InChIKey of N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is RYIXJATWUJCUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c21-16-6-1-2-7-17(16)24-19(26)12-25-14-4-3-5-15(25)11-13(10-14)23-20(27)18-8-9-22-28-18/h1-2,6-9,13-15H,3-5,10-12H2,(H,23,27)(H,24,26).
What are the key properties of N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,2-oxazole-5-carboxamide?
N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 402.88 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 166501905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).