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

C28H27N5O2 — CID 59636703

IUPACN-[(4-cyanophenyl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESN#Cc1ccc(CNC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)cc1
InChIInChI=1S/C28H27N5O2/c29-19-21-7-9-22(10-8-21)20-31-28(34)26-18-23-4-3-6-25(27(23)35-26)33-16-14-32(15-17-33)13-11-24-5-1-2-12-30-24/h1-10,12,18H,11,13-17,20H2,(H,31,34)
InChIKeyVRJKPPUSDZXOLR-UHFFFAOYSA-N
MW465.56 g/mol
LogP3.99
Rot. Bonds7

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

N-[(4-cyanophenyl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 59636703) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
PubChem CID59636703
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC NameN-[(4-cyanophenyl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESN#Cc1ccc(CNC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)cc1
InChIInChI=1S/C28H27N5O2/c29-19-21-7-9-22(10-8-21)20-31-28(34)26-18-23-4-3-6-25(27(23)35-26)33-16-14-32(15-17-33)13-11-24-5-1-2-12-30-24/h1-10,12,18H,11,13-17,20H2,(H,31,34)
InChIKeyVRJKPPUSDZXOLR-UHFFFAOYSA-N
XLogP3.99
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide (CID 59636703) is N-[(4-cyanophenyl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide is N#Cc1ccc(CNC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The InChIKey is VRJKPPUSDZXOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c29-19-21-7-9-22(10-8-21)20-31-28(34)26-18-23-4-3-6-25(27(23)35-26)33-16-14-32(15-17-33)13-11-24-5-1-2-12-30-24/h1-10,12,18H,11,13-17,20H2,(H,31,34).
What are the key properties of N-[(4-cyanophenyl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
N-[(4-cyanophenyl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 465.56 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 59636703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).