4-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride

C16H30Cl2N4OS — CID 119857693

IUPAC4-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCC(C)(C)c1nc(CN2CCN(C(=O)CCCN)CC2)cs1.Cl.Cl
InChIInChI=1S/C16H28N4OS.2ClH/c1-16(2,3)15-18-13(12-22-15)11-19-7-9-20(10-8-19)14(21)5-4-6-17;;/h12H,4-11,17H2,1-3H3;2*1H
InChIKeyFHKGQQJNGPPDDO-UHFFFAOYSA-N
MW397.42 g/mol
LogP2.67
Rot. Bonds5

About 4-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride

4-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride (PubChem CID 119857693) has the molecular formula C16H30Cl2N4OS and a molecular weight of 397.42 g/mol. Its IUPAC name is 4-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name4-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
PubChem CID119857693
Molecular FormulaC16H30Cl2N4OS
Molecular Weight397.42 g/mol
Exact Mass396.15
IUPAC Name4-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCC(C)(C)c1nc(CN2CCN(C(=O)CCCN)CC2)cs1.Cl.Cl
InChIInChI=1S/C16H28N4OS.2ClH/c1-16(2,3)15-18-13(12-22-15)11-19-7-9-20(10-8-19)14(21)5-4-6-17;;/h12H,4-11,17H2,1-3H3;2*1H
InChIKeyFHKGQQJNGPPDDO-UHFFFAOYSA-N
XLogP2.67
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one
CID 78902979
1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-cyclopropylethanone
CID 166185003
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 119857678
1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 87019031
4-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-ol
CID 110931935
1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone
CID 78902937
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-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid
CID 62311878
1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 95752335
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 78902945

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of 4-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride (CID 119857693) is 4-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 4-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 4-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride is CC(C)(C)c1nc(CN2CCN(C(=O)CCCN)CC2)cs1.Cl.Cl.
What is the InChIKey of 4-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is FHKGQQJNGPPDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS.2ClH/c1-16(2,3)15-18-13(12-22-15)11-19-7-9-20(10-8-19)14(21)5-4-6-17;;/h12H,4-11,17H2,1-3H3;2*1H.
What are the key properties of 4-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride?
4-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 397.42 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 119857693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).