2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanone;dihydrochloride

C20H28Cl2N4O2 — CID 119879851

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CC2CCC(C1)N2)N1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C20H26N4O2.2ClH/c25-19(13-14-11-15-5-6-16(12-14)21-15)23-7-9-24(10-8-23)20-22-17-3-1-2-4-18(17)26-20;;/h1-4,14-16,21H,5-13H2;2*1H
InChIKeyVFNQQFWHIOWAPQ-UHFFFAOYSA-N
MW427.38 g/mol
LogP3.24
Rot. Bonds3

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanone;dihydrochloride

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanone;dihydrochloride (PubChem CID 119879851) has the molecular formula C20H28Cl2N4O2 and a molecular weight of 427.38 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanone;dihydrochloride
PubChem CID119879851
Molecular FormulaC20H28Cl2N4O2
Molecular Weight427.38 g/mol
Exact Mass426.16
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CC2CCC(C1)N2)N1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C20H26N4O2.2ClH/c25-19(13-14-11-15-5-6-16(12-14)21-15)23-7-9-24(10-8-23)20-22-17-3-1-2-4-18(17)26-20;;/h1-4,14-16,21H,5-13H2;2*1H
InChIKeyVFNQQFWHIOWAPQ-UHFFFAOYSA-N
XLogP3.24
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanone;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 171999613
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride
CID 119860795
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826752
1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone
CID 99973421
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
CID 122081639
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119827516
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone;dihydrochloride
CID 119830419
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119879831
[4-(aminomethyl)piperidin-1-yl]-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methanone;dihydrochloride
CID 119423816
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 119826574
4-amino-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride
CID 120596631
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(5-phenyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 119882175

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanone;dihydrochloride (CID 119879851) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanone;dihydrochloride is Cl.Cl.O=C(CC1CC2CCC(C1)N2)N1CCN(c2nc3ccccc3o2)CC1.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanone;dihydrochloride?
The InChIKey is VFNQQFWHIOWAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2.2ClH/c25-19(13-14-11-15-5-6-16(12-14)21-15)23-7-9-24(10-8-23)20-22-17-3-1-2-4-18(17)26-20;;/h1-4,14-16,21H,5-13H2;2*1H.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanone;dihydrochloride?
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanone;dihydrochloride has a molecular weight of 427.38 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119879851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).