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

C15H18N4O2 — CID 11529348

IUPAC6-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazole-3-carboxamide
SMILESNc1ccc2c(C(=O)N[C@@H]3CN4CCC3CC4)noc2c1
InChIInChI=1S/C15H18N4O2/c16-10-1-2-11-13(7-10)21-18-14(11)15(20)17-12-8-19-5-3-9(12)4-6-19/h1-2,7,9,12H,3-6,8,16H2,(H,17,20)/t12-/m1/s1
InChIKeyLGTOIKKOTYWEKD-GFCCVEGCSA-N
MW286.33 g/mol
LogP1.23
Rot. Bonds2

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

6-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazole-3-carboxamide (PubChem CID 11529348) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 6-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name6-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazole-3-carboxamide
PubChem CID11529348
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name6-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazole-3-carboxamide
SMILESNc1ccc2c(C(=O)N[C@@H]3CN4CCC3CC4)noc2c1
InChIInChI=1S/C15H18N4O2/c16-10-1-2-11-13(7-10)21-18-14(11)15(20)17-12-8-19-5-3-9(12)4-6-19/h1-2,7,9,12H,3-6,8,16H2,(H,17,20)/t12-/m1/s1
InChIKeyLGTOIKKOTYWEKD-GFCCVEGCSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 6-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazole-3-carboxamide (CID 11529348) is 6-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for 6-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 6-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazole-3-carboxamide is Nc1ccc2c(C(=O)N[C@@H]3CN4CCC3CC4)noc2c1.
What is the InChIKey of 6-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazole-3-carboxamide?
The InChIKey is LGTOIKKOTYWEKD-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18N4O2/c16-10-1-2-11-13(7-10)21-18-14(11)15(20)17-12-8-19-5-3-9(12)4-6-19/h1-2,7,9,12H,3-6,8,16H2,(H,17,20)/t12-/m1/s1.
What are the key properties of 6-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazole-3-carboxamide?
6-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazole-3-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 6-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 11529348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).