N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide

C21H28N4O3 — CID 24851722

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide
SMILESC[C@@H]1CN(c2nc3c(C(=O)NC4CN5CCC4CC5)cccc3o2)C[C@H](C)O1
InChIInChI=1S/C21H28N4O3/c1-13-10-25(11-14(2)27-13)21-23-19-16(4-3-5-18(19)28-21)20(26)22-17-12-24-8-6-15(17)7-9-24/h3-5,13-15,17H,6-12H2,1-2H3,(H,22,26)/t13-,14+,17?
InChIKeyIJOBFJPWYWZHTG-VMZNBEPHSA-N
MW384.48 g/mol
LogP2.27
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide (PubChem CID 24851722) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide
PubChem CID24851722
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide
SMILESC[C@@H]1CN(c2nc3c(C(=O)NC4CN5CCC4CC5)cccc3o2)C[C@H](C)O1
InChIInChI=1S/C21H28N4O3/c1-13-10-25(11-14(2)27-13)21-23-19-16(4-3-5-18(19)28-21)20(26)22-17-12-24-8-6-15(17)7-9-24/h3-5,13-15,17H,6-12H2,1-2H3,(H,22,26)/t13-,14+,17?
InChIKeyIJOBFJPWYWZHTG-VMZNBEPHSA-N
XLogP2.27
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide (CID 24851722) is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide is C[C@@H]1CN(c2nc3c(C(=O)NC4CN5CCC4CC5)cccc3o2)C[C@H](C)O1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide?
The InChIKey is IJOBFJPWYWZHTG-VMZNBEPHSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-13-10-25(11-14(2)27-13)21-23-19-16(4-3-5-18(19)28-21)20(26)22-17-12-24-8-6-15(17)7-9-24/h3-5,13-15,17H,6-12H2,1-2H3,(H,22,26)/t13-,14+,17?.
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 24851722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).