3-[(1,1-dioxothiolan-3-yl)-propylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride

C14H28ClN3O3S — CID 120980404

IUPAC3-[(1,1-dioxothiolan-3-yl)-propylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
SMILESCCCN(CCC(=O)N1CCNCC1)C1CCS(=O)(=O)C1.Cl
InChIInChI=1S/C14H27N3O3S.ClH/c1-2-7-16(13-4-11-21(19,20)12-13)8-3-14(18)17-9-5-15-6-10-17;/h13,15H,2-12H2,1H3;1H
InChIKeyAMCXFCNWDWJXPS-UHFFFAOYSA-N
MW353.92 g/mol
LogP0.13
Rot. Bonds6

About 3-[(1,1-dioxothiolan-3-yl)-propylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride

3-[(1,1-dioxothiolan-3-yl)-propylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride (PubChem CID 120980404) has the molecular formula C14H28ClN3O3S and a molecular weight of 353.92 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)-propylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)-propylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
PubChem CID120980404
Molecular FormulaC14H28ClN3O3S
Molecular Weight353.92 g/mol
Exact Mass353.15
IUPAC Name3-[(1,1-dioxothiolan-3-yl)-propylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
SMILESCCCN(CCC(=O)N1CCNCC1)C1CCS(=O)(=O)C1.Cl
InChIInChI=1S/C14H27N3O3S.ClH/c1-2-7-16(13-4-11-21(19,20)12-13)8-3-14(18)17-9-5-15-6-10-17;/h13,15H,2-12H2,1H3;1H
InChIKeyAMCXFCNWDWJXPS-UHFFFAOYSA-N
XLogP0.13
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.92
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-piperidin-1-ylpropan-1-one
CID 109013810
3-(dipropylamino)-1-piperazin-1-ylpropan-1-one
CID 39255849
3-[cyclohexyl(ethyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980296
1-(azepan-1-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one
CID 109026751
N-(1,1-dioxothiolan-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide
CID 113140500
1-(4-acetylpiperazin-1-yl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]ethanone
CID 108996130
1-piperazin-1-ylbutan-1-one;hydrochloride
CID 67460380
N-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-yl-3-oxopropyl)methanesulfonamide
CID 113140508
3-[cyclopropyl(propan-2-yl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980934
3-[cyclohexyl(methyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980278
3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid
CID 22686856
1,1-dioxo-N-piperidin-4-yl-N-propylthiolane-3-carboxamide;hydrochloride
CID 119826248

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-propylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-propylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride (CID 120980404) is 3-[(1,1-dioxothiolan-3-yl)-propylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)-propylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)-propylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride is CCCN(CCC(=O)N1CCNCC1)C1CCS(=O)(=O)C1.Cl.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)-propylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride?
The InChIKey is AMCXFCNWDWJXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3S.ClH/c1-2-7-16(13-4-11-21(19,20)12-13)8-3-14(18)17-9-5-15-6-10-17;/h13,15H,2-12H2,1H3;1H.
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)-propylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride?
3-[(1,1-dioxothiolan-3-yl)-propylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride has a molecular weight of 353.92 g/mol, XLogP of 0.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)-propylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride is sourced from PubChem (CID 120980404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).