N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-1-methylsulfanylprop-1-enyl]-1,3-benzoxazole-4-carboxamide;ethane

C21H29N3O2S — CID 143281824

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-1-methylsulfanylprop-1-enyl]-1,3-benzoxazole-4-carboxamide;ethane
SMILESC/C=C(\SC)c1nc2c(C(=O)NC3CN4CCC3CC4)cccc2o1.CC
InChIInChI=1S/C19H23N3O2S.C2H6/c1-3-16(25-2)19-21-17-13(5-4-6-15(17)24-19)18(23)20-14-11-22-9-7-12(14)8-10-22;1-2/h3-6,12,14H,7-11H2,1-2H3,(H,20,23);1-2H3/b16-3-;
InChIKeyBNHMYKWGGZCNOV-PEQJMNLXSA-N
MW387.55 g/mol
LogP4.40
Rot. Bonds4

About N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-1-methylsulfanylprop-1-enyl]-1,3-benzoxazole-4-carboxamide;ethane

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-1-methylsulfanylprop-1-enyl]-1,3-benzoxazole-4-carboxamide;ethane (PubChem CID 143281824) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-1-methylsulfanylprop-1-enyl]-1,3-benzoxazole-4-carboxamide;ethane.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-1-methylsulfanylprop-1-enyl]-1,3-benzoxazole-4-carboxamide;ethane
PubChem CID143281824
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-1-methylsulfanylprop-1-enyl]-1,3-benzoxazole-4-carboxamide;ethane
SMILESC/C=C(\SC)c1nc2c(C(=O)NC3CN4CCC3CC4)cccc2o1.CC
InChIInChI=1S/C19H23N3O2S.C2H6/c1-3-16(25-2)19-21-17-13(5-4-6-15(17)24-19)18(23)20-14-11-22-9-7-12(14)8-10-22;1-2/h3-6,12,14H,7-11H2,1-2H3,(H,20,23);1-2H3/b16-3-;
InChIKeyBNHMYKWGGZCNOV-PEQJMNLXSA-N
XLogP4.40
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-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-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole-4-carboxamide
CID 66874655
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-(2,6-dimethylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 66891656
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide
CID 59017493
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]quinoline-8-carboxamide
CID 69380368
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydroxybenzamide
CID 15020109
N-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,3,4-tetrahydroquinoline-8-carboxamide
CID 62214906
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloronaphthalene-1-carboxamide
CID 3996470

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-1-methylsulfanylprop-1-enyl]-1,3-benzoxazole-4-carboxamide;ethane?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-1-methylsulfanylprop-1-enyl]-1,3-benzoxazole-4-carboxamide;ethane (CID 143281824) is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-1-methylsulfanylprop-1-enyl]-1,3-benzoxazole-4-carboxamide;ethane.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-1-methylsulfanylprop-1-enyl]-1,3-benzoxazole-4-carboxamide;ethane?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-1-methylsulfanylprop-1-enyl]-1,3-benzoxazole-4-carboxamide;ethane is C/C=C(\SC)c1nc2c(C(=O)NC3CN4CCC3CC4)cccc2o1.CC.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-1-methylsulfanylprop-1-enyl]-1,3-benzoxazole-4-carboxamide;ethane?
The InChIKey is BNHMYKWGGZCNOV-PEQJMNLXSA-N. The full InChI is InChI=1S/C19H23N3O2S.C2H6/c1-3-16(25-2)19-21-17-13(5-4-6-15(17)24-19)18(23)20-14-11-22-9-7-12(14)8-10-22;1-2/h3-6,12,14H,7-11H2,1-2H3,(H,20,23);1-2H3/b16-3-;.
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-1-methylsulfanylprop-1-enyl]-1,3-benzoxazole-4-carboxamide;ethane?
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-1-methylsulfanylprop-1-enyl]-1,3-benzoxazole-4-carboxamide;ethane has a molecular weight of 387.55 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-1-methylsulfanylprop-1-enyl]-1,3-benzoxazole-4-carboxamide;ethane is sourced from PubChem (CID 143281824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).