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

C15H17ClN4O2 — CID 52949210

IUPAC2-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1,3-benzoxazole-4-carboxamide
SMILESNc1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cc(Cl)cc2o1
InChIInChI=1S/C15H17ClN4O2/c16-9-5-10(13-12(6-9)22-15(17)19-13)14(21)18-11-7-20-3-1-8(11)2-4-20/h5-6,8,11H,1-4,7H2,(H2,17,19)(H,18,21)/t11-/m1/s1
InChIKeyIATGNHOMUXVGCQ-LLVKDONJSA-N
MW320.78 g/mol
LogP1.89
Rot. Bonds2

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

2-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1,3-benzoxazole-4-carboxamide (PubChem CID 52949210) has the molecular formula C15H17ClN4O2 and a molecular weight of 320.78 g/mol. Its IUPAC name is 2-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1,3-benzoxazole-4-carboxamide
PubChem CID52949210
Molecular FormulaC15H17ClN4O2
Molecular Weight320.78 g/mol
Exact Mass320.10
IUPAC Name2-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1,3-benzoxazole-4-carboxamide
SMILESNc1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cc(Cl)cc2o1
InChIInChI=1S/C15H17ClN4O2/c16-9-5-10(13-12(6-9)22-15(17)19-13)14(21)18-11-7-20-3-1-8(11)2-4-20/h5-6,8,11H,1-4,7H2,(H2,17,19)(H,18,21)/t11-/m1/s1
InChIKeyIATGNHOMUXVGCQ-LLVKDONJSA-N
XLogP1.89
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 51.89
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]-6-chloro-1,3-benzoxazole-4-carboxamide?
The IUPAC name of 2-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1,3-benzoxazole-4-carboxamide (CID 52949210) is 2-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for 2-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1,3-benzoxazole-4-carboxamide is Nc1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cc(Cl)cc2o1.
What is the InChIKey of 2-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1,3-benzoxazole-4-carboxamide?
The InChIKey is IATGNHOMUXVGCQ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17ClN4O2/c16-9-5-10(13-12(6-9)22-15(17)19-13)14(21)18-11-7-20-3-1-8(11)2-4-20/h5-6,8,11H,1-4,7H2,(H2,17,19)(H,18,21)/t11-/m1/s1.
What are the key properties of 2-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1,3-benzoxazole-4-carboxamide?
2-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1,3-benzoxazole-4-carboxamide has a molecular weight of 320.78 g/mol, XLogP of 1.89, 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]-6-chloro-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 52949210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).