N-(1,3-benzodioxol-5-ylmethyl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide

C28H28N4O4 — CID 59636707

IUPACN-(1,3-benzodioxol-5-ylmethyl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1
InChIInChI=1S/C28H28N4O4/c33-28(30-18-20-7-8-24-25(16-20)35-19-34-24)26-17-21-4-3-6-23(27(21)36-26)32-14-12-31(13-15-32)11-9-22-5-1-2-10-29-22/h1-8,10,16-17H,9,11-15,18-19H2,(H,30,33)
InChIKeyWKFLHPZCSXAWKK-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.85
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 59636707) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
PubChem CID59636707
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1
InChIInChI=1S/C28H28N4O4/c33-28(30-18-20-7-8-24-25(16-20)35-19-34-24)26-17-21-4-3-6-23(27(21)36-26)32-14-12-31(13-15-32)11-9-22-5-1-2-10-29-22/h1-8,10,16-17H,9,11-15,18-19H2,(H,30,33)
InChIKeyWKFLHPZCSXAWKK-UHFFFAOYSA-N
XLogP3.85
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Furan-2-carboxamide deriv., 24
CID 44236907
N,N-dimethyl-7-(4-(2-(pyridin-2-yl)ethyl)piperazin-1-yl)benzofuran-2-carboxamide
CID 49848635
3-Benzo[1,3]dioxol-5-yl-2-(5-pyridin-4-yl-furan-2-carbonyl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11123630
3-Benzo[1,3]dioxol-5-yl-2-(5-pyridin-3-yl-furan-2-carbonyl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11762536
(1-Benzo[1,3]dioxol-5-yl-1,3,4,9-tetrahydro-beta-carbolin-2-yl)-(5-phenyl-furan-2-yl)-methanone
CID 10161792
N-(4-Cyanobenzyl)-7-(4-(2-(pyridin-2-yl)ethyl)piperazin-1-yl)benzofuran-2-carboxamide
CID 59636703
N-(1-(Pyridin-2-yl)ethyl)-7-(4-(2-(pyridin-2-yl)ethyl)piperazin-1-yl)benzofuran-2-carboxamide
CID 59636704
7-(4-(2-(3-Methoxy-2-pyridyl)ethyl)piperazin-1-yl)-N,N-dimethylbenzofuran-2-carboxamide
CID 59636722
N-(1-Phenylpiperidin-4-yl)-7-(4-(2-(pyridin-2-yl)ethyl)piperazin-1-yl)benzofuran-2-carboxamide
CID 59636723
[7-[4-(2-Pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-yl]-(3-pyridin-3-yloxyazetidin-1-yl)methanone
CID 59636724
N-Methyl-7-(4-(2-(pyridin-2-yl)ethyl)piperazin-1-yl)benzofuran-2-carboxamide
CID 59636727
7-(4-(2-(5-Fluoropyridin-2-yl)ethyl)piperazin-1-yl)-N,N-dimethylbenzofuran-2-carboxamide
CID 59636731

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide (CID 59636707) is N-(1,3-benzodioxol-5-ylmethyl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The InChIKey is WKFLHPZCSXAWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c33-28(30-18-20-7-8-24-25(16-20)35-19-34-24)26-17-21-4-3-6-23(27(21)36-26)32-14-12-31(13-15-32)11-9-22-5-1-2-10-29-22/h1-8,10,16-17H,9,11-15,18-19H2,(H,30,33).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 59636707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).