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

C16H20N4O2 — CID 52940690

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(methylamino)-1,3-benzoxazole-4-carboxamide
SMILESCNc1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1
InChIInChI=1S/C16H20N4O2/c1-17-16-19-14-11(3-2-4-13(14)22-16)15(21)18-12-9-20-7-5-10(12)6-8-20/h2-4,10,12H,5-9H2,1H3,(H,17,19)(H,18,21)/t12-/m1/s1
InChIKeyUYMMSSRZDUEJKE-GFCCVEGCSA-N
MW300.36 g/mol
LogP1.69
Rot. Bonds3

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

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(methylamino)-1,3-benzoxazole-4-carboxamide (PubChem CID 52940690) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(methylamino)-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(methylamino)-1,3-benzoxazole-4-carboxamide
PubChem CID52940690
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(methylamino)-1,3-benzoxazole-4-carboxamide
SMILESCNc1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1
InChIInChI=1S/C16H20N4O2/c1-17-16-19-14-11(3-2-4-13(14)22-16)15(21)18-12-9-20-7-5-10(12)6-8-20/h2-4,10,12H,5-9H2,1H3,(H,17,19)(H,18,21)/t12-/m1/s1
InChIKeyUYMMSSRZDUEJKE-GFCCVEGCSA-N
XLogP1.69
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N~2~-1,3-Benzoxazol-2-YL-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-L-alaninamide
CID 6420159
(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydro-1H-indol-1-yl)propan-2-yl]propanamide
CID 11294227
(S)-2-(Benzooxazol-2-ylamino)-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydro-indol-1-yl)-ethyl]-propionamide
CID 11316876
2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-N-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzoxazole-4-carboxamide
CID 24178523
2-[(3S,5S)-3-ethyl-5-methylmorpholin-4-yl]-N-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzoxazole-4-carboxamide
CID 76331535
2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]propanamide
CID 21082237
(S)-2-cyclopropyl-N-(quinuclidin-3-yl)benzo[d]oxazole-4-carboxamide
CID 24178536
N-(1-(3-ethoxy-4-fluorobenzyl)piperidin-4-yl)benzo[d]oxazol-2-amine
CID 24740862
2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide
CID 44566019
(S)-N-(quinuclidine-8-yl)-2-(isopropyl(methyl)amino)benzoxazole-4-carboxamide
CID 52941871
(S)-2-morpholino-N-(quinuclidin-3-yl)benzo[d]oxazole-4-carboxamide
CID 52943305
(S)-N-(quinuclidine-8-yl)-2-aminobenzoxazole-4-carboxamide
CID 52945520

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(methylamino)-1,3-benzoxazole-4-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(methylamino)-1,3-benzoxazole-4-carboxamide (CID 52940690) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(methylamino)-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(methylamino)-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(methylamino)-1,3-benzoxazole-4-carboxamide is CNc1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(methylamino)-1,3-benzoxazole-4-carboxamide?
The InChIKey is UYMMSSRZDUEJKE-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-17-16-19-14-11(3-2-4-13(14)22-16)15(21)18-12-9-20-7-5-10(12)6-8-20/h2-4,10,12H,5-9H2,1H3,(H,17,19)(H,18,21)/t12-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(methylamino)-1,3-benzoxazole-4-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(methylamino)-1,3-benzoxazole-4-carboxamide has a molecular weight of 300.36 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(methylamino)-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 52940690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).