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

C27H29N5O2 — CID 59636704

IUPACN-(1-pyridin-2-ylethyl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESCC(NC(=O)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1)c1ccccn1
InChIInChI=1S/C27H29N5O2/c1-20(23-9-3-5-13-29-23)30-27(33)25-19-21-7-6-10-24(26(21)34-25)32-17-15-31(16-18-32)14-11-22-8-2-4-12-28-22/h2-10,12-13,19-20H,11,14-18H2,1H3,(H,30,33)
InChIKeyZMQQTGKVVFPDSJ-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.08
Rot. Bonds7

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

N-(1-pyridin-2-ylethyl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 59636704) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-(1-pyridin-2-ylethyl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(1-pyridin-2-ylethyl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
PubChem CID59636704
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC NameN-(1-pyridin-2-ylethyl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESCC(NC(=O)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1)c1ccccn1
InChIInChI=1S/C27H29N5O2/c1-20(23-9-3-5-13-29-23)30-27(33)25-19-21-7-6-10-24(26(21)34-25)32-17-15-31(16-18-32)14-11-22-8-2-4-12-28-22/h2-10,12-13,19-20H,11,14-18H2,1H3,(H,30,33)
InChIKeyZMQQTGKVVFPDSJ-UHFFFAOYSA-N
XLogP4.08
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-pyridin-2-ylethyl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-(1-pyridin-2-ylethyl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide (CID 59636704) is N-(1-pyridin-2-ylethyl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(1-pyridin-2-ylethyl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(1-pyridin-2-ylethyl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide is CC(NC(=O)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1)c1ccccn1.
What is the InChIKey of N-(1-pyridin-2-ylethyl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The InChIKey is ZMQQTGKVVFPDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-20(23-9-3-5-13-29-23)30-27(33)25-19-21-7-6-10-24(26(21)34-25)32-17-15-31(16-18-32)14-11-22-8-2-4-12-28-22/h2-10,12-13,19-20H,11,14-18H2,1H3,(H,30,33).
What are the key properties of N-(1-pyridin-2-ylethyl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
N-(1-pyridin-2-ylethyl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-pyridin-2-ylethyl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 59636704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).