N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2,6-dimethylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride

C21H30ClN5O2 — CID 66891656

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2,6-dimethylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
SMILESCC1CNCC(C)N1c1nc2c(C(=O)NC3CN4CCC3CC4)cccc2o1.Cl
InChIInChI=1S/C21H29N5O2.ClH/c1-13-10-22-11-14(2)26(13)21-24-19-16(4-3-5-18(19)28-21)20(27)23-17-12-25-8-6-15(17)7-9-25;/h3-5,13-15,17,22H,6-12H2,1-2H3,(H,23,27);1H
InChIKeyFXKBINZFCKBNDC-UHFFFAOYSA-N
MW419.96 g/mol
LogP2.26
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2,6-dimethylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2,6-dimethylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride (PubChem CID 66891656) has the molecular formula C21H30ClN5O2 and a molecular weight of 419.96 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2,6-dimethylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2,6-dimethylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
PubChem CID66891656
Molecular FormulaC21H30ClN5O2
Molecular Weight419.96 g/mol
Exact Mass419.21
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2,6-dimethylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
SMILESCC1CNCC(C)N1c1nc2c(C(=O)NC3CN4CCC3CC4)cccc2o1.Cl
InChIInChI=1S/C21H29N5O2.ClH/c1-13-10-22-11-14(2)26(13)21-24-19-16(4-3-5-18(19)28-21)20(27)23-17-12-25-8-6-15(17)7-9-25;/h3-5,13-15,17,22H,6-12H2,1-2H3,(H,23,27);1H
InChIKeyFXKBINZFCKBNDC-UHFFFAOYSA-N
XLogP2.26
TPSA73.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole-4-carboxamide
CID 66874655
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-piperidin-1-yl-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 66873979
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide
CID 24851722
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(dimethylamino)-1,3-benzoxazole-4-carboxamide
CID 24853406
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(oxan-4-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 68998556
2-(4-aminophenyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 11552277
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide
CID 59017493
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-1-methylsulfanylprop-1-enyl]-1,3-benzoxazole-4-carboxamide;ethane
CID 143281824
2-[(2S,6S)-2,6-dimethyl-4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-N-(8-methyl-6-bicyclo[3.2.1]octanyl)-1,3-benzoxazole-4-carboxamide
CID 143625848
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]quinoline-8-carboxamide
CID 69380368
N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 66874210
2-[(2S,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 58085802

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2,6-dimethylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2,6-dimethylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride (CID 66891656) is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2,6-dimethylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2,6-dimethylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2,6-dimethylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride is CC1CNCC(C)N1c1nc2c(C(=O)NC3CN4CCC3CC4)cccc2o1.Cl.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2,6-dimethylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride?
The InChIKey is FXKBINZFCKBNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2.ClH/c1-13-10-22-11-14(2)26(13)21-24-19-16(4-3-5-18(19)28-21)20(27)23-17-12-25-8-6-15(17)7-9-25;/h3-5,13-15,17,22H,6-12H2,1-2H3,(H,23,27);1H.
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2,6-dimethylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride?
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2,6-dimethylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride has a molecular weight of 419.96 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2,6-dimethylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 66891656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).