S-[1-(4-acetylpiperazine-1-carbonyl)azetidin-3-yl] ethanethioate;1-piperazin-1-ylethanone

C18H31N5O4S — CID 160844341

IUPACS-[1-(4-acetylpiperazine-1-carbonyl)azetidin-3-yl] ethanethioate;1-piperazin-1-ylethanone
SMILESCC(=O)N1CCNCC1.CC(=O)SC1CN(C(=O)N2CCN(C(C)=O)CC2)C1
InChIInChI=1S/C12H19N3O3S.C6H12N2O/c1-9(16)13-3-5-14(6-4-13)12(18)15-7-11(8-15)19-10(2)17;1-6(9)8-4-2-7-3-5-8/h11H,3-8H2,1-2H3;7H,2-5H2,1H3
InChIKeySILGGHZRFHQPTB-UHFFFAOYSA-N
MW413.54 g/mol
LogP-0.33
Rot. Bonds1

About S-[1-(4-acetylpiperazine-1-carbonyl)azetidin-3-yl] ethanethioate;1-piperazin-1-ylethanone

S-[1-(4-acetylpiperazine-1-carbonyl)azetidin-3-yl] ethanethioate;1-piperazin-1-ylethanone (PubChem CID 160844341) has the molecular formula C18H31N5O4S and a molecular weight of 413.54 g/mol. Its IUPAC name is S-[1-(4-acetylpiperazine-1-carbonyl)azetidin-3-yl] ethanethioate;1-piperazin-1-ylethanone.

Molecular Properties

Compound NameS-[1-(4-acetylpiperazine-1-carbonyl)azetidin-3-yl] ethanethioate;1-piperazin-1-ylethanone
PubChem CID160844341
Molecular FormulaC18H31N5O4S
Molecular Weight413.54 g/mol
Exact Mass413.21
IUPAC NameS-[1-(4-acetylpiperazine-1-carbonyl)azetidin-3-yl] ethanethioate;1-piperazin-1-ylethanone
SMILESCC(=O)N1CCNCC1.CC(=O)SC1CN(C(=O)N2CCN(C(C)=O)CC2)C1
InChIInChI=1S/C12H19N3O3S.C6H12N2O/c1-9(16)13-3-5-14(6-4-13)12(18)15-7-11(8-15)19-10(2)17;1-6(9)8-4-2-7-3-5-8/h11H,3-8H2,1-2H3;7H,2-5H2,1H3
InChIKeySILGGHZRFHQPTB-UHFFFAOYSA-N
XLogP-0.33
TPSA93.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-piperazin-1-ylethane-1,2-dione
CID 28507184
ethene;1-piperazin-1-ylethanone
CID 145071339
1-(3-piperazin-1-ylazetidin-1-yl)ethanone
CID 59625808
1-[4-[2-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]ethyl]piperazin-1-yl]ethanone
CID 178104627
piperazin-1-yl-(6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone
CID 156836676
1-(3-methylpiperazin-1-yl)ethanone
CID 10749289
azepan-1-yl(piperazin-1-yl)methanone;hydrochloride
CID 2992287
(4-cyclopentylpiperazin-1-yl)-piperazin-1-ylmethanone
CID 55063692
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride
CID 119032040
[4-(2-methylpropyl)piperazin-1-yl]-piperazin-1-ylmethanone
CID 62775488
[(3R)-3-aminopiperidin-1-yl]-piperazin-1-ylmethanone
CID 124908113
[(3R)-3-methylpiperazin-1-yl]-(4-methylpiperazin-1-yl)methanone;dihydrochloride
CID 166607150

Frequently Asked Questions

What is the IUPAC name of S-[1-(4-acetylpiperazine-1-carbonyl)azetidin-3-yl] ethanethioate;1-piperazin-1-ylethanone?
The IUPAC name of S-[1-(4-acetylpiperazine-1-carbonyl)azetidin-3-yl] ethanethioate;1-piperazin-1-ylethanone (CID 160844341) is S-[1-(4-acetylpiperazine-1-carbonyl)azetidin-3-yl] ethanethioate;1-piperazin-1-ylethanone.
What is the SMILES notation for S-[1-(4-acetylpiperazine-1-carbonyl)azetidin-3-yl] ethanethioate;1-piperazin-1-ylethanone?
The canonical SMILES for S-[1-(4-acetylpiperazine-1-carbonyl)azetidin-3-yl] ethanethioate;1-piperazin-1-ylethanone is CC(=O)N1CCNCC1.CC(=O)SC1CN(C(=O)N2CCN(C(C)=O)CC2)C1.
What is the InChIKey of S-[1-(4-acetylpiperazine-1-carbonyl)azetidin-3-yl] ethanethioate;1-piperazin-1-ylethanone?
The InChIKey is SILGGHZRFHQPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S.C6H12N2O/c1-9(16)13-3-5-14(6-4-13)12(18)15-7-11(8-15)19-10(2)17;1-6(9)8-4-2-7-3-5-8/h11H,3-8H2,1-2H3;7H,2-5H2,1H3.
What are the key properties of S-[1-(4-acetylpiperazine-1-carbonyl)azetidin-3-yl] ethanethioate;1-piperazin-1-ylethanone?
S-[1-(4-acetylpiperazine-1-carbonyl)azetidin-3-yl] ethanethioate;1-piperazin-1-ylethanone has a molecular weight of 413.54 g/mol, XLogP of -0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(4-acetylpiperazine-1-carbonyl)azetidin-3-yl] ethanethioate;1-piperazin-1-ylethanone is sourced from PubChem (CID 160844341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).