N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methylsulfonyl-1,2-benzoxazol-3-amine;hydrochloride

C15H20ClN3O3S — CID 134495890

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methylsulfonyl-1,2-benzoxazol-3-amine;hydrochloride
SMILESCS(=O)(=O)c1ccc2c(N[C@H]3CN4CCC3CC4)noc2c1.Cl
InChIInChI=1S/C15H19N3O3S.ClH/c1-22(19,20)11-2-3-12-14(8-11)21-17-15(12)16-13-9-18-6-4-10(13)5-7-18;/h2-3,8,10,13H,4-7,9H2,1H3,(H,16,17);1H/t13-;/m0./s1
InChIKeySKLBGKWGPXNPGL-ZOWNYOTGSA-N
MW357.86 g/mol
LogP2.16
Rot. Bonds3

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methylsulfonyl-1,2-benzoxazol-3-amine;hydrochloride

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methylsulfonyl-1,2-benzoxazol-3-amine;hydrochloride (PubChem CID 134495890) has the molecular formula C15H20ClN3O3S and a molecular weight of 357.86 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methylsulfonyl-1,2-benzoxazol-3-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methylsulfonyl-1,2-benzoxazol-3-amine;hydrochloride
PubChem CID134495890
Molecular FormulaC15H20ClN3O3S
Molecular Weight357.86 g/mol
Exact Mass357.09
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methylsulfonyl-1,2-benzoxazol-3-amine;hydrochloride
SMILESCS(=O)(=O)c1ccc2c(N[C@H]3CN4CCC3CC4)noc2c1.Cl
InChIInChI=1S/C15H19N3O3S.ClH/c1-22(19,20)11-2-3-12-14(8-11)21-17-15(12)16-13-9-18-6-4-10(13)5-7-18;/h2-3,8,10,13H,4-7,9H2,1H3,(H,16,17);1H/t13-;/m0./s1
InChIKeySKLBGKWGPXNPGL-ZOWNYOTGSA-N
XLogP2.16
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methylsulfonyl-1,2-benzoxazol-3-amine;hydrochloride with MolForge

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Related Compounds

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-tert-butyl-1,2-benzoxazol-3-amine
CID 134495723
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazol-3-amine
CID 134495722
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(trifluoromethoxy)-1,2-benzoxazol-3-amine;hydrochloride
CID 140871503
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2-benzoxazol-3-amine;hydrochloride
CID 134495882
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2-benzoxazol-3-amine
CID 134495827
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1,2-benzoxazol-3-amine;hydrochloride
CID 134495757
3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-chloro-1,2-benzoxazole-7-carbonitrile;hydrochloride
CID 134495718
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-fluoro-7-methoxy-1,2-benzoxazol-3-amine
CID 134495801
N-(2-fluoro-5-methylsulfonylphenyl)-1-azabicyclo[3.2.1]octan-4-amine
CID 105364098
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine
CID 134495895
3-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-methylbenzenesulfonamide
CID 43744289
N-[4-(difluoromethylsulfonyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43455310

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methylsulfonyl-1,2-benzoxazol-3-amine;hydrochloride?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methylsulfonyl-1,2-benzoxazol-3-amine;hydrochloride (CID 134495890) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methylsulfonyl-1,2-benzoxazol-3-amine;hydrochloride.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methylsulfonyl-1,2-benzoxazol-3-amine;hydrochloride?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methylsulfonyl-1,2-benzoxazol-3-amine;hydrochloride is CS(=O)(=O)c1ccc2c(N[C@H]3CN4CCC3CC4)noc2c1.Cl.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methylsulfonyl-1,2-benzoxazol-3-amine;hydrochloride?
The InChIKey is SKLBGKWGPXNPGL-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H19N3O3S.ClH/c1-22(19,20)11-2-3-12-14(8-11)21-17-15(12)16-13-9-18-6-4-10(13)5-7-18;/h2-3,8,10,13H,4-7,9H2,1H3,(H,16,17);1H/t13-;/m0./s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methylsulfonyl-1,2-benzoxazol-3-amine;hydrochloride?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methylsulfonyl-1,2-benzoxazol-3-amine;hydrochloride has a molecular weight of 357.86 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methylsulfonyl-1,2-benzoxazol-3-amine;hydrochloride is sourced from PubChem (CID 134495890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).