N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1,3-benzoxazole-4-carboxamide

C22H23N3O3 — CID 16727124

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1,3-benzoxazole-4-carboxamide
SMILESCOc1ccccc1-c1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1
InChIInChI=1S/C22H23N3O3/c1-27-18-7-3-2-5-15(18)22-24-20-16(6-4-8-19(20)28-22)21(26)23-17-13-25-11-9-14(17)10-12-25/h2-8,14,17H,9-13H2,1H3,(H,23,26)/t17-/m1/s1
InChIKeyQZEXFNKCPOFGAE-QGZVFWFLSA-N
MW377.44 g/mol
LogP3.33
Rot. Bonds4

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1,3-benzoxazole-4-carboxamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1,3-benzoxazole-4-carboxamide (PubChem CID 16727124) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1,3-benzoxazole-4-carboxamide
PubChem CID16727124
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1,3-benzoxazole-4-carboxamide
SMILESCOc1ccccc1-c1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1
InChIInChI=1S/C22H23N3O3/c1-27-18-7-3-2-5-15(18)22-24-20-16(6-4-8-19(20)28-22)21(26)23-17-13-25-11-9-14(17)10-12-25/h2-8,14,17H,9-13H2,1H3,(H,23,26)/t17-/m1/s1
InChIKeyQZEXFNKCPOFGAE-QGZVFWFLSA-N
XLogP3.33
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1,3-benzoxazole-4-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 N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1,3-benzoxazole-4-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1,3-benzoxazole-4-carboxamide (CID 16727124) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1,3-benzoxazole-4-carboxamide is COc1ccccc1-c1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1,3-benzoxazole-4-carboxamide?
The InChIKey is QZEXFNKCPOFGAE-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-27-18-7-3-2-5-15(18)22-24-20-16(6-4-8-19(20)28-22)21(26)23-17-13-25-11-9-14(17)10-12-25/h2-8,14,17H,9-13H2,1H3,(H,23,26)/t17-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1,3-benzoxazole-4-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1,3-benzoxazole-4-carboxamide has a molecular weight of 377.44 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 16727124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).