2-(2-tert-butyl-1,3-thiazol-4-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;dihydrochloride

C16H27Cl2N3OS — CID 119639417

IUPAC2-(2-tert-butyl-1,3-thiazol-4-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;dihydrochloride
SMILESCC(C)(C)c1nc(CC(=O)N2CCC3CCC(C2)N3)cs1.Cl.Cl
InChIInChI=1S/C16H25N3OS.2ClH/c1-16(2,3)15-18-13(10-21-15)8-14(20)19-7-6-11-4-5-12(9-19)17-11;;/h10-12,17H,4-9H2,1-3H3;2*1H
InChIKeyONMVMWCRTOVUHH-UHFFFAOYSA-N
MW380.39 g/mol
LogP3.18
Rot. Bonds2

About 2-(2-tert-butyl-1,3-thiazol-4-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;dihydrochloride

2-(2-tert-butyl-1,3-thiazol-4-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;dihydrochloride (PubChem CID 119639417) has the molecular formula C16H27Cl2N3OS and a molecular weight of 380.39 g/mol. Its IUPAC name is 2-(2-tert-butyl-1,3-thiazol-4-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(2-tert-butyl-1,3-thiazol-4-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;dihydrochloride
PubChem CID119639417
Molecular FormulaC16H27Cl2N3OS
Molecular Weight380.39 g/mol
Exact Mass379.13
IUPAC Name2-(2-tert-butyl-1,3-thiazol-4-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;dihydrochloride
SMILESCC(C)(C)c1nc(CC(=O)N2CCC3CCC(C2)N3)cs1.Cl.Cl
InChIInChI=1S/C16H25N3OS.2ClH/c1-16(2,3)15-18-13(10-21-15)8-14(20)19-7-6-11-4-5-12(9-19)17-11;;/h10-12,17H,4-9H2,1-3H3;2*1H
InChIKeyONMVMWCRTOVUHH-UHFFFAOYSA-N
XLogP3.18
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[3-(methylamino)piperidin-1-yl]ethanone;dihydrochloride
CID 119493816
1-(3-aminopiperidin-1-yl)-2-(2-tert-butyl-1,3-thiazol-4-yl)ethanone
CID 119381807
2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
CID 119546983
2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
CID 124624069
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone;hydrochloride
CID 119635911
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
2-(2-tert-butyl-1,3-thiazol-4-yl)-1-(2,3-dimethylpiperazin-1-yl)ethanone;dihydrochloride
CID 120569829
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride
CID 119635255
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride
CID 119636826
3-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982492
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone
CID 50980189
2-(2-tert-butyl-1,3-thiazol-4-yl)-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride
CID 119394536

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-1,3-thiazol-4-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;dihydrochloride?
The IUPAC name of 2-(2-tert-butyl-1,3-thiazol-4-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;dihydrochloride (CID 119639417) is 2-(2-tert-butyl-1,3-thiazol-4-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;dihydrochloride.
What is the SMILES notation for 2-(2-tert-butyl-1,3-thiazol-4-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;dihydrochloride?
The canonical SMILES for 2-(2-tert-butyl-1,3-thiazol-4-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;dihydrochloride is CC(C)(C)c1nc(CC(=O)N2CCC3CCC(C2)N3)cs1.Cl.Cl.
What is the InChIKey of 2-(2-tert-butyl-1,3-thiazol-4-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;dihydrochloride?
The InChIKey is ONMVMWCRTOVUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS.2ClH/c1-16(2,3)15-18-13(10-21-15)8-14(20)19-7-6-11-4-5-12(9-19)17-11;;/h10-12,17H,4-9H2,1-3H3;2*1H.
What are the key properties of 2-(2-tert-butyl-1,3-thiazol-4-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;dihydrochloride?
2-(2-tert-butyl-1,3-thiazol-4-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;dihydrochloride has a molecular weight of 380.39 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-1,3-thiazol-4-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;dihydrochloride is sourced from PubChem (CID 119639417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).