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

C15H18N4O2 — CID 52945520

IUPAC2-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-benzoxazole-4-carboxamide
SMILESNc1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1
InChIInChI=1S/C15H18N4O2/c16-15-18-13-10(2-1-3-12(13)21-15)14(20)17-11-8-19-6-4-9(11)5-7-19/h1-3,9,11H,4-8H2,(H2,16,18)(H,17,20)/t11-/m1/s1
InChIKeyMNODGVITNFISIZ-LLVKDONJSA-N
MW286.33 g/mol
LogP1.23
Rot. Bonds2

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

2-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-benzoxazole-4-carboxamide (PubChem CID 52945520) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-benzoxazole-4-carboxamide
PubChem CID52945520
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name2-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-benzoxazole-4-carboxamide
SMILESNc1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1
InChIInChI=1S/C15H18N4O2/c16-15-18-13-10(2-1-3-12(13)21-15)14(20)17-11-8-19-6-4-9(11)5-7-19/h1-3,9,11H,4-8H2,(H2,16,18)(H,17,20)/t11-/m1/s1
InChIKeyMNODGVITNFISIZ-LLVKDONJSA-N
XLogP1.23
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-benzoxazole-4-carboxamide?
The IUPAC name of 2-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-benzoxazole-4-carboxamide (CID 52945520) is 2-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for 2-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-benzoxazole-4-carboxamide is Nc1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1.
What is the InChIKey of 2-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-benzoxazole-4-carboxamide?
The InChIKey is MNODGVITNFISIZ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H18N4O2/c16-15-18-13-10(2-1-3-12(13)21-15)14(20)17-11-8-19-6-4-9(11)5-7-19/h1-3,9,11H,4-8H2,(H2,16,18)(H,17,20)/t11-/m1/s1.
What are the key properties of 2-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-benzoxazole-4-carboxamide?
2-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-benzoxazole-4-carboxamide has a molecular weight of 286.33 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 52945520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).