2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-thiophen-2-ylcyclohex-2-en-1-one

C23H33N3O3S — CID 135511461

IUPAC2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-thiophen-2-ylcyclohex-2-en-1-one
SMILESCCCCCC(=O)N1CCN(CC/N=C/C2=C(O)CC(c3cccs3)CC2=O)CC1
InChIInChI=1S/C23H33N3O3S/c1-2-3-4-7-23(29)26-12-10-25(11-13-26)9-8-24-17-19-20(27)15-18(16-21(19)28)22-6-5-14-30-22/h5-6,14,17-18,27H,2-4,7-13,15-16H2,1H3/b24-17+
InChIKeyZCILKYVWRGTBCL-JJIBRWJFSA-N
MW431.60 g/mol
LogP3.80
Rot. Bonds9

About 2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-thiophen-2-ylcyclohex-2-en-1-one

2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-thiophen-2-ylcyclohex-2-en-1-one (PubChem CID 135511461) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is 2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-thiophen-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-thiophen-2-ylcyclohex-2-en-1-one
PubChem CID135511461
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Name2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-thiophen-2-ylcyclohex-2-en-1-one
SMILESCCCCCC(=O)N1CCN(CC/N=C/C2=C(O)CC(c3cccs3)CC2=O)CC1
InChIInChI=1S/C23H33N3O3S/c1-2-3-4-7-23(29)26-12-10-25(11-13-26)9-8-24-17-19-20(27)15-18(16-21(19)28)22-6-5-14-30-22/h5-6,14,17-18,27H,2-4,7-13,15-16H2,1H3/b24-17+
InChIKeyZCILKYVWRGTBCL-JJIBRWJFSA-N
XLogP3.80
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-thiophen-2-ylcyclohex-2-en-1-one?
The IUPAC name of 2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-thiophen-2-ylcyclohex-2-en-1-one (CID 135511461) is 2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-thiophen-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-thiophen-2-ylcyclohex-2-en-1-one?
The canonical SMILES for 2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-thiophen-2-ylcyclohex-2-en-1-one is CCCCCC(=O)N1CCN(CC/N=C/C2=C(O)CC(c3cccs3)CC2=O)CC1.
What is the InChIKey of 2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-thiophen-2-ylcyclohex-2-en-1-one?
The InChIKey is ZCILKYVWRGTBCL-JJIBRWJFSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-2-3-4-7-23(29)26-12-10-25(11-13-26)9-8-24-17-19-20(27)15-18(16-21(19)28)22-6-5-14-30-22/h5-6,14,17-18,27H,2-4,7-13,15-16H2,1H3/b24-17+.
What are the key properties of 2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-thiophen-2-ylcyclohex-2-en-1-one?
2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-thiophen-2-ylcyclohex-2-en-1-one has a molecular weight of 431.60 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-thiophen-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 135511461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).