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

C16H19N3O2 — CID 23529176

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide
SMILESCc1nc2ccc(C(=O)N[C@@H]3CN4CCC3CC4)cc2o1
InChIInChI=1S/C16H19N3O2/c1-10-17-13-3-2-12(8-15(13)21-10)16(20)18-14-9-19-6-4-11(14)5-7-19/h2-3,8,11,14H,4-7,9H2,1H3,(H,18,20)/t14-/m1/s1
InChIKeyWDNUBGGUCNFQNH-CQSZACIVSA-N
MW285.35 g/mol
LogP1.96
Rot. Bonds2

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

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide (PubChem CID 23529176) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide
PubChem CID23529176
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide
SMILESCc1nc2ccc(C(=O)N[C@@H]3CN4CCC3CC4)cc2o1
InChIInChI=1S/C16H19N3O2/c1-10-17-13-3-2-12(8-15(13)21-10)16(20)18-14-9-19-6-4-11(14)5-7-19/h2-3,8,11,14H,4-7,9H2,1H3,(H,18,20)/t14-/m1/s1
InChIKeyWDNUBGGUCNFQNH-CQSZACIVSA-N
XLogP1.96
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide with MolForge

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide;(E)-but-2-enoic acid
CID 91116087
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-5-carboxamide;(E)-but-2-enoic acid
CID 91309214
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1-benzofuran-6-carboxamide
CID 22481785
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1-benzofuran-6-carboxamide
CID 10356529
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylquinoline-6-carboxamide
CID 58932940
N-(1-azabicyclo[2.2.2]octan-3-yl)phenazine-2-carboxamide
CID 12985341
N-(1-azabicyclo[2.2.1]heptan-3-yl)-1,3-benzoxazole-6-carboxamide
CID 22591329
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-5-(13C)carboxamide
CID 10107236
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide
CID 16787826
2-methyl-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]-1,3-benzoxazole-6-carboxamide
CID 154736632
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide
CID 81472016
3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-methylbenzamide
CID 16793700

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide (CID 23529176) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide is Cc1nc2ccc(C(=O)N[C@@H]3CN4CCC3CC4)cc2o1.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide?
The InChIKey is WDNUBGGUCNFQNH-CQSZACIVSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-10-17-13-3-2-12(8-15(13)21-10)16(20)18-14-9-19-6-4-11(14)5-7-19/h2-3,8,11,14H,4-7,9H2,1H3,(H,18,20)/t14-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide has a molecular weight of 285.35 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 23529176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).