[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone

C19H17N3O4 — CID 167853128

IUPAC[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
SMILESO=C(c1cc2ccccc2o1)N1CCN(C(=O)c2cccc[n+]2[O-])CC1
InChIInChI=1S/C19H17N3O4/c23-18(15-6-3-4-8-22(15)25)20-9-11-21(12-10-20)19(24)17-13-14-5-1-2-7-16(14)26-17/h1-8,13H,9-12H2
InChIKeyZHJVEYUALBVZRA-UHFFFAOYSA-N
MW351.36 g/mol
LogP1.66
Rot. Bonds2

About [4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone

[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone (PubChem CID 167853128) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is [4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone.

Molecular Properties

Compound Name[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
PubChem CID167853128
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
SMILESO=C(c1cc2ccccc2o1)N1CCN(C(=O)c2cccc[n+]2[O-])CC1
InChIInChI=1S/C19H17N3O4/c23-18(15-6-3-4-8-22(15)25)20-9-11-21(12-10-20)19(24)17-13-14-5-1-2-7-16(14)26-17/h1-8,13H,9-12H2
InChIKeyZHJVEYUALBVZRA-UHFFFAOYSA-N
XLogP1.66
TPSA80.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 166230750
ethyl 4-(1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 6457707
1-benzofuran-2-yl-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7640327
1-benzofuran-2-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2707484
1-benzofuran-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403971
1-benzofuran-2-yl-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 2575317
1-benzofuran-2-yl-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone
CID 63394374
(3-aminoazetidin-1-yl)-(1-benzofuran-2-yl)methanone
CID 63755277
1-benzofuran-2-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2889798
1-benzofuran-2-yl-[4-(chloromethyl)piperidin-1-yl]methanone
CID 55188193
1-benzofuran-2-yl-[4-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 25284842
[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 46416874

Frequently Asked Questions

What is the IUPAC name of [4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
The IUPAC name of [4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone (CID 167853128) is [4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone.
What is the SMILES notation for [4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
The canonical SMILES for [4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone is O=C(c1cc2ccccc2o1)N1CCN(C(=O)c2cccc[n+]2[O-])CC1.
What is the InChIKey of [4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
The InChIKey is ZHJVEYUALBVZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c23-18(15-6-3-4-8-22(15)25)20-9-11-21(12-10-20)19(24)17-13-14-5-1-2-7-16(14)26-17/h1-8,13H,9-12H2.
What are the key properties of [4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone has a molecular weight of 351.36 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone is sourced from PubChem (CID 167853128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).