2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride

C21H36Cl2N4OS — CID 119857669

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride
SMILESCC(C)(C)c1nc(CN2CCN(C(=O)CC3CC4CCC(C3)N4)CC2)cs1.Cl.Cl
InChIInChI=1S/C21H34N4OS.2ClH/c1-21(2,3)20-23-18(14-27-20)13-24-6-8-25(9-7-24)19(26)12-15-10-16-4-5-17(11-15)22-16;;/h14-17,22H,4-13H2,1-3H3;2*1H
InChIKeyGNWKOCUWRKRMTG-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.85
Rot. Bonds4

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

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride (PubChem CID 119857669) has the molecular formula C21H36Cl2N4OS and a molecular weight of 463.52 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride
PubChem CID119857669
Molecular FormulaC21H36Cl2N4OS
Molecular Weight463.52 g/mol
Exact Mass462.20
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride
SMILESCC(C)(C)c1nc(CN2CCN(C(=O)CC3CC4CCC(C3)N4)CC2)cs1.Cl.Cl
InChIInChI=1S/C21H34N4OS.2ClH/c1-21(2,3)20-23-18(14-27-20)13-24-6-8-25(9-7-24)19(26)12-15-10-16-4-5-17(11-15)22-16;;/h14-17,22H,4-13H2,1-3H3;2*1H
InChIKeyGNWKOCUWRKRMTG-UHFFFAOYSA-N
XLogP3.85
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-cyclopropylethanone
CID 166185003
3-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982492
3-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119857685
4-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119857693
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826752
1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone
CID 78902937
2-(2-tert-butyl-1,3-thiazol-4-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;dihydrochloride
CID 119639417
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 79607332
1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one
CID 78902979
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119838552
4-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-ol
CID 110931935
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide
CID 119830478

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride (CID 119857669) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride is CC(C)(C)c1nc(CN2CCN(C(=O)CC3CC4CCC(C3)N4)CC2)cs1.Cl.Cl.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride?
The InChIKey is GNWKOCUWRKRMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4OS.2ClH/c1-21(2,3)20-23-18(14-27-20)13-24-6-8-25(9-7-24)19(26)12-15-10-16-4-5-17(11-15)22-16;;/h14-17,22H,4-13H2,1-3H3;2*1H.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride?
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride has a molecular weight of 463.52 g/mol, XLogP of 3.85, 4 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-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119857669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).