N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-benzoxazole-4-carboxamide

C23H32N4O2 — CID 24944615

IUPACN-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-benzoxazole-4-carboxamide
SMILESCN1CCC(c2nc3c(C(=O)NC4CC5CCCC(C4)N5C)cccc3o2)CC1
InChIInChI=1S/C23H32N4O2/c1-26-11-9-15(10-12-26)23-25-21-19(7-4-8-20(21)29-23)22(28)24-16-13-17-5-3-6-18(14-16)27(17)2/h4,7-8,15-18H,3,5-6,9-14H2,1-2H3,(H,24,28)
InChIKeyXVOKHNBJZFHENZ-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.38
Rot. Bonds3

About N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-benzoxazole-4-carboxamide

N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-benzoxazole-4-carboxamide (PubChem CID 24944615) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound NameN-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-benzoxazole-4-carboxamide
PubChem CID24944615
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC NameN-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-benzoxazole-4-carboxamide
SMILESCN1CCC(c2nc3c(C(=O)NC4CC5CCCC(C4)N5C)cccc3o2)CC1
InChIInChI=1S/C23H32N4O2/c1-26-11-9-15(10-12-26)23-25-21-19(7-4-8-20(21)29-23)22(28)24-16-13-17-5-3-6-18(14-16)27(17)2/h4,7-8,15-18H,3,5-6,9-14H2,1-2H3,(H,24,28)
InChIKeyXVOKHNBJZFHENZ-UHFFFAOYSA-N
XLogP3.38
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-((4-Methylbenzoxazol-2-ylmethyl)amino)-5-ethyl-6-methlpyridin-2(1H)-one
CID 453442
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
(S)-2-[(S)-2-(3,3-Dimethyl-butanoylamino)-3,3-dimethyl-butanoylamino]-N4,N4-dimethyl-N1-[1-methyl-2-(4-methyl-benzoxazol-2-yl)-2-oxo-ethyl]-succinamide
CID 10507021
(S)-2-[(S)-2-(3,3-Dimethyl-butanoylamino)-3,3-dimethyl-butanoylamino]-N4,N4-dimethyl-N1-[1-methyl-2-(6-methyl-benzoxazol-2-yl)-2-oxo-ethyl]-succinamide
CID 10674356
(S)-2-cyclopropyl-N-(quinuclidin-3-yl)benzo[d]oxazole-4-carboxamide
CID 24178536
1-(1-{[2-(3-Methoxyphenyl)-1,3-benzoxazol-6-yl]carbonyl}-3-piperidinyl)-1-propanone
CID 24819372
N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide
CID 44452936
(S)-2-(methylamino)-N-(quinuclidin-3-yl)benzo[d]oxazole-4-carboxamide
CID 52940690
(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-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-benzoxazole-4-carboxamide?
The IUPAC name of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-benzoxazole-4-carboxamide (CID 24944615) is N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-benzoxazole-4-carboxamide is CN1CCC(c2nc3c(C(=O)NC4CC5CCCC(C4)N5C)cccc3o2)CC1.
What is the InChIKey of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-benzoxazole-4-carboxamide?
The InChIKey is XVOKHNBJZFHENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-26-11-9-15(10-12-26)23-25-21-19(7-4-8-20(21)29-23)22(28)24-16-13-17-5-3-6-18(14-16)27(17)2/h4,7-8,15-18H,3,5-6,9-14H2,1-2H3,(H,24,28).
What are the key properties of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-benzoxazole-4-carboxamide?
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-benzoxazole-4-carboxamide has a molecular weight of 396.54 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 24944615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).