N-[(1-methylimidazol-4-yl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide

C25H28N6O2 — CID 59636775

IUPACN-[(1-methylimidazol-4-yl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESCn1cnc(CNC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)c1
InChIInChI=1S/C25H28N6O2/c1-29-17-21(28-18-29)16-27-25(32)23-15-19-5-4-7-22(24(19)33-23)31-13-11-30(12-14-31)10-8-20-6-2-3-9-26-20/h2-7,9,15,17-18H,8,10-14,16H2,1H3,(H,27,32)
InChIKeyUJXLXQFGNRFHSK-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.86
Rot. Bonds7

About N-[(1-methylimidazol-4-yl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide

N-[(1-methylimidazol-4-yl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 59636775) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[(1-methylimidazol-4-yl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(1-methylimidazol-4-yl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
PubChem CID59636775
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC NameN-[(1-methylimidazol-4-yl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESCn1cnc(CNC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)c1
InChIInChI=1S/C25H28N6O2/c1-29-17-21(28-18-29)16-27-25(32)23-15-19-5-4-7-22(24(19)33-23)31-13-11-30(12-14-31)10-8-20-6-2-3-9-26-20/h2-7,9,15,17-18H,8,10-14,16H2,1H3,(H,27,32)
InChIKeyUJXLXQFGNRFHSK-UHFFFAOYSA-N
XLogP2.86
TPSA79.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylimidazol-4-yl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(1-methylimidazol-4-yl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide (CID 59636775) is N-[(1-methylimidazol-4-yl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(1-methylimidazol-4-yl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(1-methylimidazol-4-yl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide is Cn1cnc(CNC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)c1.
What is the InChIKey of N-[(1-methylimidazol-4-yl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The InChIKey is UJXLXQFGNRFHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-29-17-21(28-18-29)16-27-25(32)23-15-19-5-4-7-22(24(19)33-23)31-13-11-30(12-14-31)10-8-20-6-2-3-9-26-20/h2-7,9,15,17-18H,8,10-14,16H2,1H3,(H,27,32).
What are the key properties of N-[(1-methylimidazol-4-yl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
N-[(1-methylimidazol-4-yl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylimidazol-4-yl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 59636775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).