2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone;dihydrochloride

C17H34Cl2N4O3S — CID 120774112

IUPAC2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone;dihydrochloride
SMILESCC1(C)CN(CC(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)CCC1N.Cl.Cl
InChIInChI=1S/C17H32N4O3S.2ClH/c1-17(2)13-19(5-3-15(17)18)11-16(22)21-8-6-20(7-9-21)14-4-10-25(23,24)12-14;;/h14-15H,3-13,18H2,1-2H3;2*1H
InChIKeyUIOZKJCLKANAOA-UHFFFAOYSA-N
MW445.46 g/mol
LogP0.22
Rot. Bonds3

About 2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone;dihydrochloride

2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone;dihydrochloride (PubChem CID 120774112) has the molecular formula C17H34Cl2N4O3S and a molecular weight of 445.46 g/mol. Its IUPAC name is 2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone;dihydrochloride
PubChem CID120774112
Molecular FormulaC17H34Cl2N4O3S
Molecular Weight445.46 g/mol
Exact Mass444.17
IUPAC Name2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone;dihydrochloride
SMILESCC1(C)CN(CC(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)CCC1N.Cl.Cl
InChIInChI=1S/C17H32N4O3S.2ClH/c1-17(2)13-19(5-3-15(17)18)11-16(22)21-8-6-20(7-9-21)14-4-10-25(23,24)12-14;;/h14-15H,3-13,18H2,1-2H3;2*1H
InChIKeyUIOZKJCLKANAOA-UHFFFAOYSA-N
XLogP0.22
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride
CID 120776413
1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
CID 45354861
2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 120774690
2-(4-aminopiperidin-1-yl)-1-(4-cyclopentylpiperazin-1-yl)ethanone;trihydrochloride
CID 75494461
2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone;hydrochloride
CID 120776491
2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 16576471
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 134033973
2-(4-butylphenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 60594601
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 96558318
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 85026741
2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 84855092
1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 95579695

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone;dihydrochloride (CID 120774112) is 2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone;dihydrochloride is CC1(C)CN(CC(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)CCC1N.Cl.Cl.
What is the InChIKey of 2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone;dihydrochloride?
The InChIKey is UIOZKJCLKANAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O3S.2ClH/c1-17(2)13-19(5-3-15(17)18)11-16(22)21-8-6-20(7-9-21)14-4-10-25(23,24)12-14;;/h14-15H,3-13,18H2,1-2H3;2*1H.
What are the key properties of 2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone;dihydrochloride?
2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone;dihydrochloride has a molecular weight of 445.46 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 120774112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).