1-[(1-ethanimidoylpiperidin-4-yl)methyl]-4-[4-(imidazol-1-ylmethyl)phenyl]sulfonylpiperazin-2-one

C22H30N6O3S — CID 23447530

IUPAC1-[(1-ethanimidoylpiperidin-4-yl)methyl]-4-[4-(imidazol-1-ylmethyl)phenyl]sulfonylpiperazin-2-one
SMILES[H]/N=C(\C)N1CCC(CN2CCN(S(=O)(=O)c3ccc(Cn4ccnc4)cc3)CC2=O)CC1
InChIInChI=1S/C22H30N6O3S/c1-18(23)26-9-6-20(7-10-26)15-27-12-13-28(16-22(27)29)32(30,31)21-4-2-19(3-5-21)14-25-11-8-24-17-25/h2-5,8,11,17,20,23H,6-7,9-10,12-16H2,1H3/b23-18+
InChIKeyXHJVFLOVOVMRFX-PTGBLXJZSA-N
MW458.59 g/mol
LogP1.47
Rot. Bonds6

About 1-[(1-ethanimidoylpiperidin-4-yl)methyl]-4-[4-(imidazol-1-ylmethyl)phenyl]sulfonylpiperazin-2-one

1-[(1-ethanimidoylpiperidin-4-yl)methyl]-4-[4-(imidazol-1-ylmethyl)phenyl]sulfonylpiperazin-2-one (PubChem CID 23447530) has the molecular formula C22H30N6O3S and a molecular weight of 458.59 g/mol. Its IUPAC name is 1-[(1-ethanimidoylpiperidin-4-yl)methyl]-4-[4-(imidazol-1-ylmethyl)phenyl]sulfonylpiperazin-2-one.

Molecular Properties

Compound Name1-[(1-ethanimidoylpiperidin-4-yl)methyl]-4-[4-(imidazol-1-ylmethyl)phenyl]sulfonylpiperazin-2-one
PubChem CID23447530
Molecular FormulaC22H30N6O3S
Molecular Weight458.59 g/mol
Exact Mass458.21
IUPAC Name1-[(1-ethanimidoylpiperidin-4-yl)methyl]-4-[4-(imidazol-1-ylmethyl)phenyl]sulfonylpiperazin-2-one
SMILES[H]/N=C(\C)N1CCC(CN2CCN(S(=O)(=O)c3ccc(Cn4ccnc4)cc3)CC2=O)CC1
InChIInChI=1S/C22H30N6O3S/c1-18(23)26-9-6-20(7-10-26)15-27-12-13-28(16-22(27)29)32(30,31)21-4-2-19(3-5-21)14-25-11-8-24-17-25/h2-5,8,11,17,20,23H,6-7,9-10,12-16H2,1H3/b23-18+
InChIKeyXHJVFLOVOVMRFX-PTGBLXJZSA-N
XLogP1.47
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide
CID 23447463
4-(imidazol-1-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 71781099
methyl 4-[4-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate
CID 90493933
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43917946
(3R)-1-(4-fluorophenyl)sulfonyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 35859361
N'-[4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]cyclohexyl]ethanimidamide
CID 23447346
3-[4-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylpyridine
CID 90493888
N-[4-[4-(2-imidazol-1-ylacetyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 46968479
4-(4-chlorophenyl)sulfonyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide
CID 55797394
4-(imidazol-1-ylmethyl)-1-methylsulfonylpiperidine
CID 95982272
1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 52992527
acetic acid;3-[(4-naphthalen-2-ylsulfonyl-2-oxopiperazin-1-yl)methyl]benzenecarboximidamide
CID 159984136

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethanimidoylpiperidin-4-yl)methyl]-4-[4-(imidazol-1-ylmethyl)phenyl]sulfonylpiperazin-2-one?
The IUPAC name of 1-[(1-ethanimidoylpiperidin-4-yl)methyl]-4-[4-(imidazol-1-ylmethyl)phenyl]sulfonylpiperazin-2-one (CID 23447530) is 1-[(1-ethanimidoylpiperidin-4-yl)methyl]-4-[4-(imidazol-1-ylmethyl)phenyl]sulfonylpiperazin-2-one.
What is the SMILES notation for 1-[(1-ethanimidoylpiperidin-4-yl)methyl]-4-[4-(imidazol-1-ylmethyl)phenyl]sulfonylpiperazin-2-one?
The canonical SMILES for 1-[(1-ethanimidoylpiperidin-4-yl)methyl]-4-[4-(imidazol-1-ylmethyl)phenyl]sulfonylpiperazin-2-one is [H]/N=C(\C)N1CCC(CN2CCN(S(=O)(=O)c3ccc(Cn4ccnc4)cc3)CC2=O)CC1.
What is the InChIKey of 1-[(1-ethanimidoylpiperidin-4-yl)methyl]-4-[4-(imidazol-1-ylmethyl)phenyl]sulfonylpiperazin-2-one?
The InChIKey is XHJVFLOVOVMRFX-PTGBLXJZSA-N. The full InChI is InChI=1S/C22H30N6O3S/c1-18(23)26-9-6-20(7-10-26)15-27-12-13-28(16-22(27)29)32(30,31)21-4-2-19(3-5-21)14-25-11-8-24-17-25/h2-5,8,11,17,20,23H,6-7,9-10,12-16H2,1H3/b23-18+.
What are the key properties of 1-[(1-ethanimidoylpiperidin-4-yl)methyl]-4-[4-(imidazol-1-ylmethyl)phenyl]sulfonylpiperazin-2-one?
1-[(1-ethanimidoylpiperidin-4-yl)methyl]-4-[4-(imidazol-1-ylmethyl)phenyl]sulfonylpiperazin-2-one has a molecular weight of 458.59 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethanimidoylpiperidin-4-yl)methyl]-4-[4-(imidazol-1-ylmethyl)phenyl]sulfonylpiperazin-2-one is sourced from PubChem (CID 23447530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).