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

C17H22N4O2 — CID 52946744

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(dimethylamino)-1,3-benzoxazole-4-carboxamide
SMILESCN(C)c1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1
InChIInChI=1S/C17H22N4O2/c1-20(2)17-19-15-12(4-3-5-14(15)23-17)16(22)18-13-10-21-8-6-11(13)7-9-21/h3-5,11,13H,6-10H2,1-2H3,(H,18,22)/t13-/m1/s1
InChIKeyAJOIVAKMJVSBOV-CYBMUJFWSA-N
MW314.39 g/mol
LogP1.72
Rot. Bonds3

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

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(dimethylamino)-1,3-benzoxazole-4-carboxamide (PubChem CID 52946744) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(dimethylamino)-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(dimethylamino)-1,3-benzoxazole-4-carboxamide
PubChem CID52946744
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(dimethylamino)-1,3-benzoxazole-4-carboxamide
SMILESCN(C)c1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1
InChIInChI=1S/C17H22N4O2/c1-20(2)17-19-15-12(4-3-5-14(15)23-17)16(22)18-13-10-21-8-6-11(13)7-9-21/h3-5,11,13H,6-10H2,1-2H3,(H,18,22)/t13-/m1/s1
InChIKeyAJOIVAKMJVSBOV-CYBMUJFWSA-N
XLogP1.72
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(dimethylamino)-1,3-benzoxazole-4-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(dimethylamino)-1,3-benzoxazole-4-carboxamide (CID 52946744) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(dimethylamino)-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(dimethylamino)-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(dimethylamino)-1,3-benzoxazole-4-carboxamide is CN(C)c1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(dimethylamino)-1,3-benzoxazole-4-carboxamide?
The InChIKey is AJOIVAKMJVSBOV-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-20(2)17-19-15-12(4-3-5-14(15)23-17)16(22)18-13-10-21-8-6-11(13)7-9-21/h3-5,11,13H,6-10H2,1-2H3,(H,18,22)/t13-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(dimethylamino)-1,3-benzoxazole-4-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(dimethylamino)-1,3-benzoxazole-4-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 1.72, 3 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-(dimethylamino)-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 52946744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).