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

C26H30N6O2 — CID 59636726

IUPACN-[2-(1-methylimidazol-4-yl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESCn1cnc(CCNC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)c1
InChIInChI=1S/C26H30N6O2/c1-30-18-22(29-19-30)8-11-28-26(33)24-17-20-5-4-7-23(25(20)34-24)32-15-13-31(14-16-32)12-9-21-6-2-3-10-27-21/h2-7,10,17-19H,8-9,11-16H2,1H3,(H,28,33)
InChIKeyDSUAZJYMKNDROE-UHFFFAOYSA-N
MW458.57 g/mol
LogP2.90
Rot. Bonds8

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

N-[2-(1-methylimidazol-4-yl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 59636726) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-[2-(1-methylimidazol-4-yl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1-methylimidazol-4-yl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
PubChem CID59636726
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC NameN-[2-(1-methylimidazol-4-yl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESCn1cnc(CCNC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)c1
InChIInChI=1S/C26H30N6O2/c1-30-18-22(29-19-30)8-11-28-26(33)24-17-20-5-4-7-23(25(20)34-24)32-15-13-31(14-16-32)12-9-21-6-2-3-10-27-21/h2-7,10,17-19H,8-9,11-16H2,1H3,(H,28,33)
InChIKeyDSUAZJYMKNDROE-UHFFFAOYSA-N
XLogP2.90
TPSA79.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylimidazol-4-yl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-(1-methylimidazol-4-yl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide (CID 59636726) is N-[2-(1-methylimidazol-4-yl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-(1-methylimidazol-4-yl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-(1-methylimidazol-4-yl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide is Cn1cnc(CCNC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)c1.
What is the InChIKey of N-[2-(1-methylimidazol-4-yl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The InChIKey is DSUAZJYMKNDROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-30-18-22(29-19-30)8-11-28-26(33)24-17-20-5-4-7-23(25(20)34-24)32-15-13-31(14-16-32)12-9-21-6-2-3-10-27-21/h2-7,10,17-19H,8-9,11-16H2,1H3,(H,28,33).
What are the key properties of N-[2-(1-methylimidazol-4-yl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
N-[2-(1-methylimidazol-4-yl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 458.57 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylimidazol-4-yl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 59636726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).